Month: February 2023

Coulomb and Overlap Self-Similarities: A Comparative Selectivity Analysis of Structure-Function Relationships for Auxin-like Molecules was written by Ferro, Noel;Gallegos, Ana;Bultinck, Patrick;Jacobsen, Hans-Joerg;Carbo-Dorca, Ramon;Reinard, Thomas. And the article was included in Journal of Chemical Information and Modeling in 2006.Recommanded Product: 2-(4-Methoxyphenoxy)acetic acid This article mentions the following:

Auxins are defined mainly by a set of physiol. actions, but the structure-effect relationship still is based on chem. intuition. Currently a well-defined auxin mol. structure is not available. The existence of different auxin binding proteins and mechanisms of auxin action, the wide diversity of the auxin mols., and the pleiotropic effects of auxin imply a completely different mechanism as described for the animal hormone concept. Here, we present a computational approach dealing with semiempirical optimizations of the auxin mols. themselves, which represent a number of about 250 different chem. structures. Our approach uses mol. quantum similarity measures and addnl. quantum variables for the anal. of auxin-like mols. The finding of similarities in mols. by focusing basically on their electron structure results in new insights in the relationship of the different auxin groups. Addnl. statistical anal. allows the identification of relationships between similarity groups and their biol. activity, resp. It is postulated that the auxin-like mol. recognition depends more on specific mol. assembling states than on a specific ring system or side chain. In the experiment, the researchers used many compounds, for example, 2-(4-Methoxyphenoxy)acetic acid (cas: 1877-75-4Recommanded Product: 2-(4-Methoxyphenoxy)acetic acid).

2-(4-Methoxyphenoxy)acetic acid (cas: 1877-75-4) belongs to ethers. Relative to alcohols, ethers are generally less dense, are less soluble in water, and have lower boiling points. They are relatively unreactive, and as a result they are useful as solvents for fats, oils, waxes, perfumes, resins, dyes, gums, and hydrocarbons. Vapours of certain ethers are used as insecticides, miticides, and fumigants for soil. Electron-deficient reagents are also stabilized by ethers. For example, borane (BH3) is a useful reagent for making alcohols. Pure borane exists as its dimer, diborane (B2H6), a toxic gas that is inconvenient and hazardous to use. Borane forms stable complexes with ethers, however, and it is often supplied and used as its liquid complex with tetrahydrofuran (THF).Recommanded Product: 2-(4-Methoxyphenoxy)acetic acid

Referemce:
Ether – Wikipedia,
Ether | (C2H5)2O – PubChem

Synthesis of coumarins from o-hydroxyaryl alkyl ketones was written by Chakravarti, D.;Majumdar, B.. And the article was included in Science and Culture in 1938.HPLC of Formula: 6972-61-8 This article mentions the following:

In attempting to synthesize naturally occurring coumarins by the method described it was found that (1) when there are 2 alkyl substituents in the 浼? and 灏?positions of the expected cinnamic acid, cis-cinnamic acid is formed and the coumarin is obtained in quant. yield; (2) when there is no substituent in these positions, trans-cinnamic acid is formed and ring closure does not take place to form a coumarin; (3) when only the 浼?position is occupied, trans-cinnamic acid is formed and the coumarin is not formed by ring closure. Thus o-MeOC₆H₄CHO condenses with BrCH₂CO₂Et, giving Et 2-methoxy-trans-cinnamate, b₈ 150鎺? which on hydrolysis yields 2-methoxy-trans-cinnamic acid, m. 182鎺? identical with the compound prepared from o-coumaric acid. Similarly o-MeOC₆H₄CHO and MeCHBrCO₂Et yield Et 2-methoxy-浼?methylcinnamate, b₄ 155鎺? which on hydrolysis produces the acid trans-2-methoxy-浼?methylcinnamic acid, identical with the compound described by Perkin (J. Chem. Soc. 31, 415). 灏?Resorcylaldehyde di-Me ether and BrCH₂CO₂Et give Et 2,4-dimethoxy-trans-cinnamate, b₈ 184鎺? which on hydrolysis gives the 2,4-dimethoxy-trans-cinnamic acid of Perkin and Schiess (J. Chem. Soc. 85, 162). Et 2-methoxy-trans-cinnamate, Et 2-methoxy-浼?methyl-trans-cinnamate and Et 2,4-dimethoxy-trans-cinnamate do not give the expected coumarin derivatives on heating with HI. The method developed is useful in the synthesis of 3,4-dialkylated coumarin derivatives In the experiment, the researchers used many compounds, for example, 3-(2,4-Dimethoxyphenyl)acrylic acid (cas: 6972-61-8HPLC of Formula: 6972-61-8).

3-(2,4-Dimethoxyphenyl)acrylic acid (cas: 6972-61-8) belongs to ethers. Of all the functional groups, ethers are the least reactive ones. Ether bonds are quite stable towards bases, oxidizing agents and reducing agents. But on the other hand, ethers undergo cleavage by reaction with acids. Autoxidation is the spontaneous oxidation of a compound in air. In the presence of oxygen, ethers slowly autoxidize to form hydroperoxides and dialkyl peroxides. If concentrated or heated, these peroxides may explode. To prevent such explosions, ethers should be obtained in small quantities, kept in tightly sealed containers, and used promptly.HPLC of Formula: 6972-61-8

Referemce:
Ether – Wikipedia,
Ether | (C2H5)2O – PubChem

Structure-Activity Studies for 浼?Amino-3-hydroxy-5-methyl-4-isoxazolepropanoic Acid Receptors: Acidic Hydroxyphenylalanines was written by Hill, Ronald A.;Wallace, Lane J.;Miller, Duane D.;Weinstein, David M.;Shams, Gamal;Tai, Henry;Layer, Richard T.;Willins, David;Uretsky, Norman J.;Danthi, Satyavijayan Narasimhan. And the article was included in Journal of Medicinal Chemistry in 1997.Product Details of 5367-32-8 This article mentions the following:

Antagonists of 浼?amino-3-hydroxy-5-methyl-4-isoxazolepropanoic acid (AMPA) receptors may have therapeutic potential as psychotropic agents. A series of mononitro- and dinitro-2- and 3-hydroxyphenylalanines was prepared, and their activity compared with willardiine, 5-nitrowillardiine, AMPA, and 2,4,5-trihydroxyphenylalanine (6-hydroxydopa) as inhibitors of specific [³H]AMPA and [³H]kainate binding in rat brain homogenates. The most active compounds were highly acidic (pK_a 3-4), namely, 2-hydroxy-3,5-dinitro-DL-phenylalanine (13; [³H]AMPA IC₅₀ 閳?25 娓璏) and 3-hydroxy-2,4-dinitro-DL-phenylalanine (19; [³H]AMPA IC₅₀ 閳?5 娓璏). Two other dinitro-3-hydroxyphenylalanines, and 3,5-dinitro-DL-tyrosine, were considerably less active. Various mononitrohydroxyphenylalanines, which are less acidic, were also less active or inactive, and 2- and 3-hydroxyphenylalanine (o- and m-tyrosine) were inactive. Compounds 13 and 19, DL-willardiine (pK_a 9.3, [³H]AMPA IC₅₀ = 2 娓璏), and 5-nitro-DL-willardiine (pK_a 6.4, [³H]AMPA IC₅₀ = 0.2 娓璏) displayed AMPA 閳?kainate selectivity in binding studies. Compound 19 was an AMPA-like agonist, but 13 was an antagonist in an AMPA-evoked norepinephrine release assay in rat hippocampal nerve endings. Also, compound 13 injected into the rat ventral pallidum antagonized the locomotor activity elicited by systemic amphetamine. In the experiment, the researchers used many compounds, for example, 3-Methyl-4-nitroanisole (cas: 5367-32-8Product Details of 5367-32-8).

3-Methyl-4-nitroanisole (cas: 5367-32-8) belongs to ethers. Ether is less polar than esters, alcohols or amines because of the oxygen atom that is unable to participate in hydrogen bonding due to the presence of bulky alkyl groups on both sides of the oxygen atom. But ether is more polar than alkenes. The unique properties of ethers (i.e., that they are strongly polar, with nonbonding electron pairs but no hydroxyl group) enhance the formation and use of many reagents. For example, Grignard reagents cannot form unless an ether is present to share its lone pair of electrons with the magnesium atom. Complexation of the magnesium atom stabilizes the Grignard reagent and helps to keep it in solution.Product Details of 5367-32-8

Referemce:
Ether – Wikipedia,
Ether | (C2H5)2O – PubChem

An Ullmann C-O Coupling Reaction Catalyzed by Magnetic Copper Ferrite Nanoparticles was written by Yang, Shuliang;Wu, Cunqi;Zhou, Hua;Yang, Yanqin;Zhao, Yongxia;Wang, Chenxu;Yang, Wei;Xu, Jingwei. And the article was included in Advanced Synthesis & Catalysis in 2013.Computed Properties of C15H14O3 This article mentions the following:

Herein, an efficient method for the Ullmann C-O coupling reaction between various kinds of phenols and aryl halides, including amino, ketone, cyano, Me, methoxy, fluoro, chloro and bromo derivatives, is described. The catalyst used, copper ferrite (CuFe₂O₄) nanoparticles, are easily made, air-stable, and of low cost. The catalyst can be recycled easily just by using an external magnet. Even in the presence of sensitive substituents, the reaction proceeds successfully to provide the desired products in high yields without protection of other functional groups. In the experiment, the researchers used many compounds, for example, 1-(4-(4-Methoxyphenoxy)phenyl)ethanone (cas: 54916-28-8Computed Properties of C15H14O3).

1-(4-(4-Methoxyphenoxy)phenyl)ethanone (cas: 54916-28-8) belongs to ethers. Ethers are good solvents partly because they are not very reactive. Most ethers can be cleaved, however, by hydrobromic acid (HBr) to give alkyl bromides or by hydroiodic acid (HI) to give alkyl iodides. Autoxidation is the spontaneous oxidation of a compound in air. In the presence of oxygen, ethers slowly autoxidize to form hydroperoxides and dialkyl peroxides. If concentrated or heated, these peroxides may explode. To prevent such explosions, ethers should be obtained in small quantities, kept in tightly sealed containers, and used promptly.Computed Properties of C15H14O3

Referemce:
Ether – Wikipedia,
Ether | (C2H5)2O – PubChem

Copper(II)-灏?cyclodextrin immobilized on graphitic carbon nitride nanosheets as a highly effective catalyst for tandem oxidative amidation of benzylic alcohols was written by Ghafuri, Hossein;Rashidizadeh, Afsaneh;Gorab, Mostafa Ghafori;Jafari, Ghazaleh. And the article was included in Scientific Reports in 2022.Recommanded Product: (4-Methoxyphenyl)methanol This article mentions the following:

In this study, an efficient catalyst based on graphitic carbon nitride nanosheets (CN) and copper(II) supported 灏?cyclodextrin (灏綜D/Cu(II)) was synthesized and used for tandem oxidative amidation of benzylic alcs. using amine hydrochloride salts to form aryl-amides R¹C(O)NR²R³ [R¹ = H, 4-Cl, 4-OMe, etc.; R² = H, Ph, Bn, etc.]. In this regard, CN was functionalized by 灏?CD/Cu(II) via 1,3-dibromopropane linker (CN-Pr-灏?CD/Cu(II)). The prepared catalyst was characterized using FT-IR, XRD, FE-SEM, EDS, TGA, ICP-OES, BET and TEM analyses. CN-Pr-灏?CD/Cu(II) could be recycled and reused five times without significant reduction in reaction efficiency. In the experiment, the researchers used many compounds, for example, (4-Methoxyphenyl)methanol (cas: 105-13-5Recommanded Product: (4-Methoxyphenyl)methanol).

(4-Methoxyphenyl)methanol (cas: 105-13-5) belongs to ethers. Ether is less polar than esters, alcohols or amines because of the oxygen atom that is unable to participate in hydrogen bonding due to the presence of bulky alkyl groups on both sides of the oxygen atom. But ether is more polar than alkenes. Autoxidation is the spontaneous oxidation of a compound in air. In the presence of oxygen, ethers slowly autoxidize to form hydroperoxides and dialkyl peroxides. If concentrated or heated, these peroxides may explode. To prevent such explosions, ethers should be obtained in small quantities, kept in tightly sealed containers, and used promptly.Recommanded Product: (4-Methoxyphenyl)methanol

Referemce:
Ether – Wikipedia,
Ether | (C2H5)2O – PubChem

Cinnamic acid bridges between cell wall polymers in wheat and phalaris internodes was written by Thi Bach Tuyet Lam;Iiyama, Kenji;Stone, Bruce A.. And the article was included in Phytochemistry in 1992.Related Products of 3929-47-3 This article mentions the following:

A method has been devised for the quant. determination of cinnamic acids participating in ester-ether bridges between cell wall polymers based on the different reactivities of free carboxylic acids and their esters towards borohydride reductants and the different susceptibilities of cinnamic acid ester and benzyl ether linkages to alk. treatments. Lignin-polysaccharide containing fractions extracted with dioxane-H₂O from cell walls of wheat (Triticum鑱?em>aestivum) and phalaris (Phalaris鑱?em>aquatica) internodes are hydrogenated using a Pd/C catalyst at room temperature to convert cinnamic acids to their corresponding dihydrocinnamic acids. The sample is subsequently reduced with LiBH₄ in ether-toluene to convert ester-linked dihydrocinnamates to their corresponding alcs. and hydrolyzed with 4M NaOH at 170鎺? and the dihydrocinnamic acid derivatives released from their etherified forms were determined by GC. Using model compounds it was shown that these reactions proceeded quant. The results indicate that all of the etherified ferulic acid in the dioxane-H₂O-soluble fractions of walls of wheat and phalaris internodes is also ester-linked. It has been calculated that there are nine to 10 ferulic acid ester-ether bridges for every 100 C₆-C₃ lignin monomers. p-Coumaric acid is not involved in ester-ether bridges. In the experiment, the researchers used many compounds, for example, 3-(3,4-Dimethoxyphenyl)propan-1-ol (cas: 3929-47-3Related Products of 3929-47-3).

3-(3,4-Dimethoxyphenyl)propan-1-ol (cas: 3929-47-3) belongs to ethers. Relative to alcohols, ethers are generally less dense, are less soluble in water, and have lower boiling points. They are relatively unreactive, and as a result they are useful as solvents for fats, oils, waxes, perfumes, resins, dyes, gums, and hydrocarbons. Vapours of certain ethers are used as insecticides, miticides, and fumigants for soil. Ethyl ether is an excellent solvent for extractions and for a wide variety of chemical reactions. It is also used as a volatile starting fluid for diesel engines and gasoline engines in cold weather. Dimethyl ether is used as a spray propellant and refrigerant. Methyl t-butyl ether (MTBE) is a gasoline additive that boosts the octane number and reduces the amount of nitrogen-oxide pollutants in the exhaust. The ethers of ethylene glycol are used as solvents and plasticizers.Related Products of 3929-47-3

Referemce:
Ether – Wikipedia,
Ether | (C2H5)2O – PubChem

(2,7-Disubstituted-1,8-biphenylenedioxy)bis(dimethylaluminum) as Bidentate Organoaluminum Lewis Acids: Elucidation and Synthetic Utility of the Double Electrophilic Activation Phenomenon was written by Ooi, Takashi;Takahashi, Makoto;Yamada, Masao;Tayama, Eiji;Omoto, Kiyoyuki;Maruoka, Keiji. And the article was included in Journal of the American Chemical Society in 2004.Synthetic Route of C12H17NO2 This article mentions the following:

A series of complexes I [R = Me, Me₂CH, Ph, cyclohexyl, n-octyl, 3,5-(Me₃C)₂C₆H₃] has been readily prepared in situ by treatment of the requisite 2,7-disubstituted 1,8-biphenylenediols II, readily available from inexpensive m-anisidine, with Me₃Al (2 equiv) in CH₂Cl₂ at room temperature Evaluation of complexes I as bidentate organoaluminum Lewis acids has been performed by the reduction of ketonic substrates, such as 5-nonanone and acetophenone, using Bu₃SnH as a hydride source in comparison to the conventional monodentate Lewis acid dimethylaluminum 2,6-xylenoxide, uncovering the significantly high activation ability of I toward carbonyl. Particularly, I (R = Me) exerted the highest reactivity, which has also been emphasized in the Mukaiyama aldol reaction. The structure of the bidentate Lewis acids I was unambiguously determined by single-crystal X-ray diffraction anal. of I [R = 3,5-(Me₃C)₂C₆H₃] possessing bulky di-tert-butylphenyl substituents, revealing the rigid dimeric assembly in the solid state. The double electrophilic activation of carbonyl substrate by I (R = Me) has been supported by low-temperature ¹³C NMR anal. as well as theor. study using the Gaussian 98 program. Moreover, unique stereoselectivity has been observed in the I (R = Me)-promoted Mukaiyama Michael addition, and highly chemoselective functionalization of carbonyl compounds in the presence of their acetal counterparts has been realized using I (R = Me). Finally, the effectiveness of I (R = Me) for the activation of ether functionality has been demonstrated in the Claisen rearrangement of allyl vinyl ethers. In the experiment, the researchers used many compounds, for example, N-(3-Methoxyphenyl)pivalamide (cas: 56619-93-3Synthetic Route of C12H17NO2).

N-(3-Methoxyphenyl)pivalamide (cas: 56619-93-3) belongs to ethers. Relative to alcohols, ethers are generally less dense, are less soluble in water, and have lower boiling points. They are relatively unreactive, and as a result they are useful as solvents for fats, oils, waxes, perfumes, resins, dyes, gums, and hydrocarbons. Vapours of certain ethers are used as insecticides, miticides, and fumigants for soil. At room temperature, ethers are pleasant-smelling colourless liquids. Relative to alcohols, ethers are generally less dense, are less soluble in water, and have lower boiling points. They are relatively unreactive, and as a result they are useful as solvents for fats, oils, waxes, perfumes, resins, dyes, gums, and hydrocarbons. Vapours of certain ethers are used as insecticides, miticides, and fumigants for soil.Synthetic Route of C12H17NO2

Referemce:
Ether – Wikipedia,
Ether | (C2H5)2O – PubChem

Kinetics and mechanism of thermal gas-phase elimination of 2-aryloxyacetic acid was written by Al-Awadi, Nouria A.;Kumar, Ajith;Chuchani, Gabriel;Herize, Armando. And the article was included in International Journal of Chemical Kinetics in 2001.Application In Synthesis of 2-(4-Methoxyphenoxy)acetic acid This article mentions the following:

Rates of thermal gas-phase elimination of eleven 2-aryloxyacetic acid have been measured over a 45鎺矯 temperature range for each compound Hammett correlation of the present kinetic data with the literature 锜?sup>0 values of the given substituents gave a reaction 锜?constant of 0.69 at 600 K; this is more than that for the gas-phase elimination parameter of 2-aryloxypropanoic acid (锜?= 0.26) and consistent with a transition state with some charge separation, suggesting a partial formation of carbocation. The implications of this observation for the thermal gas-phase elimination of 浼?aryloxycarboxylic acids are considered. In the experiment, the researchers used many compounds, for example, 2-(4-Methoxyphenoxy)acetic acid (cas: 1877-75-4Application In Synthesis of 2-(4-Methoxyphenoxy)acetic acid).

2-(4-Methoxyphenoxy)acetic acid (cas: 1877-75-4) belongs to ethers. Ethers are good solvents partly because they are not very reactive. Most ethers can be cleaved, however, by hydrobromic acid (HBr) to give alkyl bromides or by hydroiodic acid (HI) to give alkyl iodides. The unique properties of ethers (i.e., that they are strongly polar, with nonbonding electron pairs but no hydroxyl group) enhance the formation and use of many reagents. For example, Grignard reagents cannot form unless an ether is present to share its lone pair of electrons with the magnesium atom. Complexation of the magnesium atom stabilizes the Grignard reagent and helps to keep it in solution.Application In Synthesis of 2-(4-Methoxyphenoxy)acetic acid

Referemce:
Ether – Wikipedia,
Ether | (C2H5)2O – PubChem

Bedford-Type Palladacycle-Catalyzed Miyaura Borylation of Aryl Halides with Tetrahydroxydiboron in Water was written by Zernickel, Anna;Du, Weiyuan;Ghorpade, Seema A.;Sawant, Dinesh N.;Makki, Arwa A.;Sekar, Nagaiyan;Eppinger, Jorg. And the article was included in Journal of Organic Chemistry in 2018.Product Details of 365564-07-4 This article mentions the following:

A mild aqueous protocol for palladium catalyzed Miyaura borylation of aryl iodides, aryl bromides and aryl chlorides with tetrahydroxydiboron (HO)₂BB(OH)₂ (BBA) as a borylating agent is developed, giving arylboronates ArB(OH)₂ and ArBpin in good yields. The developed methodol. requires low catalyst loading of Bedford-type palladacycle catalyst (0.05 mol%) and works best under mild reaction conditions at 40鎺?in short time of 6 h in water. In addition, our studies show that for Miyaura borylation using BBA in aqueous condition, maintaining a neutral reaction pH is very important for reproducibility and higher yields of corresponding borylated products. Moreover, our protocol is applicable for a broad range of aryl halides, corresponding borylated products are obtained in excellent yields up to 93% with 29 examples demonstrating its broad utility and functional group tolerance. In the experiment, the researchers used many compounds, for example, 2-(3,5-Dimethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (cas: 365564-07-4Product Details of 365564-07-4).

2-(3,5-Dimethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (cas: 365564-07-4) belongs to ethers. The oxygen atom in ethers are more electronegative than carbon, thus the hydrogens which are alpha to the ethers are more acidic than the simple hydrocarbons. Autoxidation is the spontaneous oxidation of a compound in air. In the presence of oxygen, ethers slowly autoxidize to form hydroperoxides and dialkyl peroxides. If concentrated or heated, these peroxides may explode. To prevent such explosions, ethers should be obtained in small quantities, kept in tightly sealed containers, and used promptly.Product Details of 365564-07-4

Referemce:
Ether – Wikipedia,
Ether | (C2H5)2O – PubChem

Synergistic Efficiency of 2-[(1-Aza-15-crown-5)-1-ylmethyl]-4-(phenyldiazenyl)-naphthalen-1-ol in the Liquid Extraction of Light Lanthanoid(III) Ions with 4-Benzoyl-3-phenyl-5-isoxazolone: The Role of Aza-Crown and Azo-Dye Fragments on the Extraction Ability was written by Petrova, Maria A.;Kurteva, Vanya B.. And the article was included in Journal of Chemical & Engineering Data in 2014.Computed Properties of C10H21NO4 This article mentions the following:

The solvent extraction of light lanthanoids with a mixture of 4-benzoyl-3-phenyl-5-isoxazolone (HPBI) and an azo-dye containing aza-crown in the side chain as a synergist (S), 2-[(1-aza-15-crown-5)-1-ylmethyl]-4-(phenyldiazenyl)-naphthalen-1-ol (PDN1A15C5), was studied. To examine the role of the azo-dye on the extraction ability, its simplified analog 1-benzyl-1-aza-15-crown-5 (BA15C5) was applied. The influence of the nitrogen on the crown fragment was estimated by a comparison with the efficiency of a series of crown ethers, benzo-15-crown-5 (B15C5) and 15-crown-5 (15C5). The lanthanoid ions were extracted from perchlorate medium at constant ionic strength 娓?= 0.1 using CHCl₃ as an organic phase. The composition of the extracted species was established as Ln(PBI)₃璺?S with PDN1A15C5 and BA15C5 and as Ln(PBI)₃璺疭 in the presence of a crown ether. The values of the equilibrium constants were calculated The influence of the synergistic agent on the extraction mechanism and enhancement is discussed. The parameters of the extraction processes were determined, and the separation factors between two adjacent lanthanoids were calculated In the experiment, the researchers used many compounds, for example, 1,4,7,10-Tetraoxa-13-azacyclopentadecane (cas: 66943-05-3Computed Properties of C10H21NO4).

1,4,7,10-Tetraoxa-13-azacyclopentadecane (cas: 66943-05-3) belongs to ethers. Of all the functional groups, ethers are the least reactive ones. Ether bonds are quite stable towards bases, oxidizing agents and reducing agents. Autoxidation is the spontaneous oxidation of a compound in air. In the presence of oxygen, ethers slowly autoxidize to form hydroperoxides and dialkyl peroxides. If concentrated or heated, these peroxides may explode. To prevent such explosions, ethers should be obtained in small quantities, kept in tightly sealed containers, and used promptly.Computed Properties of C10H21NO4

Referemce:
Ether – Wikipedia,
Ether | (C2H5)2O – PubChem