Month: February 2023

Chemoinformatics-Driven Design of New Physical Solvents for Selective CO₂ Absorption was written by Orlov, Alexey A.;Demenko, Daryna Yu.;Bignaud, Charles;Valtz, Alain;Marcou, Gilles;Horvath, Dragos;Coquelet, Christophe;Varnek, Alexandre;de Meyer, Frederick. And the article was included in Environmental Science & Technology in 2021.Recommanded Product: 2-(2-Methoxyethoxy)ethanol This article mentions the following:

The removal of CO₂ from gases is an important industrial process in the transition to a low-carbon economy. The use of selective phys. (co-)solvents is especially perspective in cases when the amount of CO₂ is large as it enables one to lower the energy requirements for solvent regeneration. However, only a few phys. solvents have found industrial application and the design of new ones can pave the way to more efficient gas treatment techniques. Exptl. screening of gas solubility is a labor-intensive process, and solubility modeling is a viable strategy to reduce the number of solvents subject to exptl. measurements. In this paper, a chemoinformatics-based modeling workflow was applied to build a predictive model for the solubility of CO₂ and four other industrially important gases (CO, CH₄, H₂, and N₂). A dataset containing solubilities of gases in 280 solvents was collected from literature sources and supplemented with the new data for six solvents measured in the present study. A modeling workflow based on the usage of several state-of-the-art machine learning algorithms was applied to establish quant. structure-solubility relationships. The best models were used to perform virtual screening of the industrially produced chems. It enabled the identification of compounds with high predicted CO₂ solubility and selectivity toward other gases. The prediction for one of the compounds, 4-methylmorpholine, was confirmed exptl. In the experiment, the researchers used many compounds, for example, 2-(2-Methoxyethoxy)ethanol (cas: 111-77-3Recommanded Product: 2-(2-Methoxyethoxy)ethanol).

2-(2-Methoxyethoxy)ethanol (cas: 111-77-3) 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. But on the other hand, ethers undergo cleavage by reaction with acids. 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.Recommanded Product: 2-(2-Methoxyethoxy)ethanol

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

Synthesis and bioactivities of new triazole compounds containing aryl ether was written by Qian, Cunwei;Pang, Yan;Fang, Dong;Zong, Qianshou. And the article was included in Nongyaoxue Xuebao in 2013.Name: 1-(4-(4-Methoxyphenoxy)phenyl)ethanone This article mentions the following:

A series of new triazole compounds containing aryl ethers were designed and synthesized. The structures of all new compounds were confirmed by ¹H NMR, ¹³C NMR spectra and elemental anal. Preliminary bioassay results indicated that some compounds exhibited certain plant growth regulatory activities. In the experiment, the researchers used many compounds, for example, 1-(4-(4-Methoxyphenoxy)phenyl)ethanone (cas: 54916-28-8Name: 1-(4-(4-Methoxyphenoxy)phenyl)ethanone).

1-(4-(4-Methoxyphenoxy)phenyl)ethanone (cas: 54916-28-8) 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. 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.Name: 1-(4-(4-Methoxyphenoxy)phenyl)ethanone

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

Potently inhibiting cancer cell migration with novel 3H-pyrazolo[4,3-f]quinoline boronic acid ROCK inhibitors was written by Dayal, Neetu;Mikek, Clinton G.;Hernandez, Delmis;Naclerio, George A.;Yin Chu, Elizabeth Fei;Carter-Cooper, Brandon A.;Lapidus, Rena G.;Sintim, Herman O.. And the article was included in European Journal of Medicinal Chemistry in 2019.Formula: C8H9BO4 This article mentions the following:

Rho-associated protein kinases (ROCKs) are ubiquitously expressed in most adult tissues, and are involved in modulating the cytoskeleton, protein synthesis and degradation pathways, synaptic function, and autophagy to list a few. A few ROCK inhibitors, such as fasudil and netarsudil, are approved for clin. use. Here we present a new ROCK inhibitor, boronic acid containing HSD1590, which is more potent than netarsudil at binding to or inhibiting ROCK enzymic activities. This compound exhibits single digit nanomolar binding to ROCK (Kds < 2 nM) and sub-nanomolar enzymic inhibition profile (ROCK2 IC50 is 0.5 nM for HSD1590; Netarsudil, an FDA-approved drug, inhibited ROCK2 with IC50 = 11 nM under similar conditions). Whereas netarsudil was cytotoxic to breast cancer cell line, MDA-MB-231 (greater than 80% growth inhibition at concentrations greater than 5 μM), HSD1590 displayed low cytotoxicity to MDA-MB-231. Interestingly, at 1 μM HSD1590 inhibited the migration of MDA-MB-231 whereas netarsudil did not. In the experiment, the researchers used many compounds, for example, 3-Formyl-2-methoxyphenylboronic acid (cas: 480424-49-5Formula: C8H9BO4).

3-Formyl-2-methoxyphenylboronic acid (cas: 480424-49-5) 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. 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.Formula: C8H9BO4

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

Biological synthesis and anti-inflammatory activity of arylalkylamine was written by Song, Min Kyung;Lee, Su Jin;Kang, Yoon Young;Lee, Youngshim;Mok, Hyejung;Ahn, Joong-Hoon. And the article was included in Applied Biological Chemistry in 2017.Product Details of 6972-61-8 This article mentions the following:

Hydroxycinnamic acid amides (HCAAs) are natural compounds with antifungal, anticancer, and anti-inflammatory activities. Extraction from plants and chem. synthesis have been the major approaches to obtain these compounds We used a biol. method to synthesize HCAA derivatives (arylalkylamines). Two genes, SHT encoding serotonin N-hydroxycinnamoyl transferase and 4CL encoding 4-coumaroyl-CoA ligase, were introduced into Escherichia coli. Using this E. coli transformant as a biocatalyst, 24 arylalkylamines were synthesized. The anti-inflammatory activities of five synthesized compounds, including N-p-coumaroyl phenethylamine, N-caffeoyl phenethylamine, N-p-coumaroyl 3-phenylpropylamine, N-p-coumaroyl 4-phenylbutylamine, and N-p-coumaroyl 4-methoxyphenethylamine, were measured. Among them, N-p-coumaroyl 4-phenylbutylamine showed the best anti-inflammatory activity. In the experiment, the researchers used many compounds, for example, 3-(2,4-Dimethoxyphenyl)acrylic acid (cas: 6972-61-8Product Details of 6972-61-8).

3-(2,4-Dimethoxyphenyl)acrylic acid (cas: 6972-61-8) 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. Ethers feature bent C–O–C linkages. In dimethyl ether, the bond angle is 111° and C–O distances are 141 pm. The barrier to rotation about the C–O bonds is low. The bonding of oxygen in ethers, alcohols, and water is similar. In the language of valence bond theory, the hybridization at oxygen is sp3.Product Details of 6972-61-8

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

Quantitative structure-activity relationship (QSAR) studies on the inhibition of porcine pancreatic amylase by cinnamic acid derivatives was written by Ramanan, P. N.;Kutty, A. V. Moiden;Rao, M. N. A.. And the article was included in Indian Journal of Biochemistry & Biophysics in 1987.Recommanded Product: 6972-61-8 This article mentions the following:

The inhibition of porcine pancreatic α-amylase by cinnamic acid derivatives with various substitutions on the Ph ring was studied. Quant. correlation by regression anal. showed that hydrophobicity of the substituents was important for the inhibitory activity. Ionization studies showed that all of the compounds were present in highly ionized form at pH 7.4. In the experiment, the researchers used many compounds, for example, 3-(2,4-Dimethoxyphenyl)acrylic acid (cas: 6972-61-8Recommanded Product: 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. Ethers can form hydrogen bonds with other molecules (alcohols, amines, etc.) that have O―H or N―H bonds. The ability to form hydrogen bonds with other compounds makes ethers particularly good solvents for a wide variety of organic compounds and a surprisingly large number of inorganic compounds.Recommanded Product: 6972-61-8

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

Conjugate addition of RMgX to nitroarenes. A very useful method of alkylation of aromatic nitro compounds was written by Bartoli, Giuseppe;Bosco, Marcella;Baccolini, Graziano. And the article was included in Journal of Organic Chemistry in 1980.Quality Control of 3-Methyl-4-nitroanisole This article mentions the following:

Alkylation of mononitroarenes involves treatment of 1 mol nitro compound with 2 mol RMgX at 0° for a few min to give o– or p-alkylnitronate adducts, which are immediately converted in situ to aromatic alkylnitro derivatives by adding 0.66 mol KMnO₄ in Me₂CO-H₂O. The wide applicability of this method is substantiated by good yields obtained for a large number of mono- and bicyclic systems. In the experiment, the researchers used many compounds, for example, 3-Methyl-4-nitroanisole (cas: 5367-32-8Quality Control of 3-Methyl-4-nitroanisole).

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.Quality Control of 3-Methyl-4-nitroanisole

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

Substrate specificity and properties of the aryl-alcohol oxidase from the ligninolytic fungus Pleurotus eryngii was written by Guillen, Francisco;Martinez, Angel T.;Martinez, Maria Jesus. And the article was included in European Journal of Biochemistry in 1992.Related Products of 3929-47-3 This article mentions the following:

The production in a 5-1 fermenter of the extracellular enzymes laccase and aryl-alc. oxidase by the fungus P. eryngii was studied. The enzyme has been purified 50-fold by Sephacryl S-200 and Mono Q chromatog. Purified aryl-alc. oxidase is a unique flavoprotein with 15% carbohydrate content, a mol. mass of 72.6 kDa (SDS-PAGE) and a pI of 3.9. The enzyme presents wide specificity, showing activity on benzyl, cinnamyl, naphthyl, and aliphatic unsaturated alcs. Neither activity nor inhibition of veratryl alc. oxidation was found with saturated alcs., but competitive inhibition was produced by aromatic compounds which were not aryl-alc. oxidase substrates, such as phenol or 3-phenyl-1-propanol. From these results, it was apparent that a double bond conjugated with a primary alc. is necessary for substrate recognition by aryl-alc. oxidase, and that activity is increased by the presence of addnl. conjugated double bonds and electron donor groups. Both affinity and maximal velocity during enzymic oxidation of methoxybenzyl alcs. were affected in a similar way by ring substituents, increasing from benzyl alc. (K_m = 0.84 mM, V_max = 52 U/mg) to 4-methoxybenzyl alc. (K_m = 0.04 mM, V_max = 208 U/mg). Aryl-alc. oxidase presents also a low oxidase activity with aromatic aldehydes, but the highest activity was found in the presence of electron-withdrawing groups. 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. 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. 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).Related Products of 3929-47-3

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

Rhodium-catalysed ortho-alkynylation of nitroarenes was written by Tan, Eric;Montesinos-Magraner, Marc;Garcia-Morales, Cristina;Mayans, Joan Guillem;Echavarren, Antonio M.. And the article was included in Chemical Science in 2021.Computed Properties of C8H9NO3 This article mentions the following:

The ortho-alkynation of nitro-(hetero)arenes RNO₂ (R = pheynl, 3-fluorophenyl, 2-bromothiophen-5-yl, etc.) takes place in the presence of a Rh(III) catalyst to deliver a wide variety of alkynylated nitroarenes, e.g., I regioselectively. These interesting products could be further derivatized by selective reduction of the nitro group or palladium-catalyzed couplings. Exptl. and computational mechanistic studies demonstrate that the reaction proceeds via a turnover-limiting electrophilic C-H metalation ortho to the strongly electron-withdrawing nitro group. In the experiment, the researchers used many compounds, for example, 3-Methyl-4-nitroanisole (cas: 5367-32-8Computed Properties of C8H9NO3).

3-Methyl-4-nitroanisole (cas: 5367-32-8) 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. 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.Computed Properties of C8H9NO3

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

Fluorescence quenching studies on the interaction of catechin-quinone with CdTe quantum dots. Mechanism elucidation and feasibility studies was written by Dwiecki, Krzysztof;Neunert, Grazyna;Nogala-Kalucka, Malgorzata;Polewski, Krzysztof. And the article was included in Spectrochimica Acta, Part A: Molecular and Biomolecular Spectroscopy in 2015.Safety of 2,3-Dimethoxy-5-methylcyclohexa-2,5-diene-1,4-dione This article mentions the following:

Changes of the photoluminescent properties of QD in the presence of oxidized catechin (CQ) were investigated by absorption, steady-state fluorescence, fluorescence lifetime and dynamic light scattering measurements. Photoluminescence intensity and fluorescence lifetime was decreasing with increasing CQ concentration Dynamic light scattering technique found the hydrodynamic diameter of QD suspension in water is in range of 45 nm, whereas in presence of CQ increased to mean values of 67 nm. Calculated from absorption peak position of excition band indicated on average QD size of 3.2 nm. Emission spectroscopy and time-resolved emission studies confirmed preservation of electronic band structure in QD-CQ aggregates. On basis of the presented results, the elucidated mechanism of QD fluorescence quenching is a result of the interaction between QD and CQ due to electron transfer and electrostatic attraction. The results of fluorescence quenching of water-soluble CdTe quantum dot (QD) capped with thiocarboxylic acid were used to implement a simple and fast method to determine the presence of native antioxidant quinones in aqueous solutions Feasibility studies on this method carried out with oxidized catechin showed a linear relation between the QD emission and quencher concentration, in range from 1 up to 200 μM. The wide linear range of concentration dependence makes it possible to apply this method for the fast and sensitive detection of quinones in solutions In the experiment, the researchers used many compounds, for example, 2,3-Dimethoxy-5-methylcyclohexa-2,5-diene-1,4-dione (cas: 605-94-7Safety of 2,3-Dimethoxy-5-methylcyclohexa-2,5-diene-1,4-dione).

2,3-Dimethoxy-5-methylcyclohexa-2,5-diene-1,4-dione (cas: 605-94-7) 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. 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.Safety of 2,3-Dimethoxy-5-methylcyclohexa-2,5-diene-1,4-dione

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

Pyrroloquinoline Quinone Aza-Crown Ether Complexes as Biomimetics for Lanthanide and Calcium Dependent Alcohol Dehydrogenases was written by Vetsova, Violeta A.;Fisher, Katherine R.;Lumpe, Henning;Schafer, Alexander;Schneider, Erik K.;Weis, Patrick;Daumann, Lena J.. And the article was included in Chemistry – A European Journal in 2021.HPLC of Formula: 66943-05-3 This article mentions the following:

Understanding the role of metal ions in biol. can lead to the development of new catalysts for several industrially important transformations. Lanthanides are the most recent group of metal ions that have been shown to be important in biol., i.e., in quinone-dependent methanol dehydrogenases (MDH). Here we evaluate a literature-known pyrroloquinoline quinone (PQQ) and 1-aza-15-crown-5 based ligand platform as scaffold for Ca²⁺, Ba²⁺, La³⁺ and Lu³⁺ biomimetics of MDH and we evaluate the importance of ligand design, charge, size, counterions and base for the alc. oxidation reaction using NMR spectroscopy. In addition, we report a new straightforward synthetic route (3 steps instead of 11 and 33% instead of 0.6% yield) for biomimetic ligands based on PQQ. We show that when studying biomimetics for MDH, larger metal ions and those with lower charge in this case promote the dehydrogenation reaction more effectively and that this is likely an effect of the ligand design which must be considered when studying biomimetics. To gain more information on the structures and impact of counterions of the complexes, we performed collision induced dissociation (CID) experiments and observe that the nitrates are more tightly bound than the triflates. To resolve the structure of the complexes in the gas phase we combined DFT-calculations and ion mobility measurements (IMS). Furthermore, we characterized the obtained complexes and reaction mixtures using ESR (EPR) spectroscopy and show the presence of a small amount of quinone-based radical. In the experiment, the researchers used many compounds, for example, 1,4,7,10-Tetraoxa-13-azacyclopentadecane (cas: 66943-05-3HPLC of Formula: 66943-05-3).

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. 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.HPLC of Formula: 66943-05-3

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