Tag: 100-200

Xie, Zuoti; Diez Cabanes, Valentin; Van Nguyen, Quyen; Rodriguez-Gonzalez, Sandra; Norel, Lucie; Galangau, Olivier; Rigaut, Stephane; Cornil, Jerome; Frisbie, C. Daniel published their research in ACS Applied Materials & Interfaces on December 1 ,2021. The article was titled 《Quantifying Image Charge Effects in Molecular Tunnel Junctions Based on Self-Assembled Monolayers of Substituted Oligophenylene Ethynylene Dithiols》.HPLC of Formula: 74029-40-6 The article contains the following contents:

A number of factors contribute to orbital energy alignment with respect to the Fermi level in mol. tunnel junctions. Here, we report a combined exptl. and theor. effort to quantify the effect of metal image potentials on the HOMO to Fermi level offset, εh, for mol. junctions based on self-assembled monolayers (SAMs) of oligophenylene ethynylene dithiols (OPX) on Au. Our exptl. approach involves the use of both transport and photoelectron spectroscopy to extract the offsets, εhtrans and εhUPS, resp. We take the difference in these quantities to be the image potential energy eVimage. In the theor. approach, we use d. functional theory (DFT) to calculate directly eVimage between pos. charge on an OPX mol. and the neg. image charge in the Au. Both approaches yield eVimage ~-0.1 eV per metal contact, meaning that the total image potential energy is ~-0.2 eV for an assembled junction with two Au contacts. Thus, we find that the total image potential energy is 25-30% of the total offset εh, which means that image charge effects are significant in OPX junctions. Our methods should be generally applicable to understanding image charge effects as a function of mol. size, for example, in a variety of SAM-based junctions. In the experiment, the researchers used 1,4-Diethynyl-2,5-dimethoxybenzene(cas: 74029-40-6HPLC of Formula: 74029-40-6)

1,4-Diethynyl-2,5-dimethoxybenzene(cas: 74029-40-6) belongs to ethers.Ethers do have nonbonding electron pairs on their oxygen atoms, and they can form hydrogen bonds with other molecules (alcohols, amines, etc.) that have O―H or N―H bonds. HPLC of Formula: 74029-40-6 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.

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

Kurata, Haruto; Kusumi, Kensuke; Otsuki, Kazuhiro; Suzuki, Ryo; Kurono, Masakuni; Komiya, Takaki; Hagiya, Hiroshi; Mizuno, Hirotaka; Shioya, Hiroki; Ono, Takeji; Takada, Yuka; Maeda, Tatsuo; Matsunaga, Norikazu; Kondo, Tetsu; Tominaga, Sachiko; Nunoya, Ken-ici; Kiyoshi, Hidekazu; Komeno, Masaharu; Nakade, Shinji; Habashita, Hiromu published their research in Journal of Medicinal Chemistry on December 14 ,2017. The article was titled 《Discovery of a 1-Methyl-3,4-dihydronaphthalene-Based Sphingosine-1-Phosphate (S1P) Receptor Agonist Ceralifimod (ONO-4641). A S1P1 and S1P5 Selective Agonist for the Treatment of Autoimmune Diseases》.Product Details of 33797-34-1 The article contains the following contents:

The discovery of 1-({6-[(2-methoxy-4-propylbenzyl)oxy]-1-methyl-3,4-dihydronaphthalen-2-yl}methyl)azetidine3-carboxylic acid (I) (13n, ceralifimod, ONO-4641), a sphingosine-1-phosphate (S1P) receptor agonist selective for S1P1 and S1P5, is described. While it has been revealed that the modulation of the S1P1 receptor is an effective way to treat autoimmune diseases such as relapsing-remitting multiple sclerosis (RRMS), it was also reported that activation of the S1P3 receptor is implicated in some undesirable effects. The authors carried out a structure-activity relationship (SAR) study of hit compound 6 with an amino acid moiety in the hydrophilic head region. Following identification of a lead compound with a dihydronaphthalene central core by inducing conformational constraint, optimization of the lipophilic tail region led to the discovery of I as a clin. candidate that exhibited >30 000-fold selectivity for S1P1 over S1P3 and was potent in a peripheral lymphocyte lowering (PLL) test in mice (ED50 = 0.029 mg/kg, 24 h after oral dosing). In the experimental materials used by the author, we found (3-Methoxy-2-methylphenyl)methanol(cas: 33797-34-1Product Details of 33797-34-1)

(3-Methoxy-2-methylphenyl)methanol(cas: 33797-34-1) belongs to ethers.Ethers do have nonbonding electron pairs on their oxygen atoms, and they can form hydrogen bonds with other molecules (alcohols, amines, etc.) that have O―H or N―H bonds. Product Details of 33797-34-1 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.

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

Synthetic Route of C5H13NO2In 2019 ,《Synthesis and photochromism of some mono and bis (thienyl) substituted oxathiine 2,2-dioxides》 was published in Organic & Biomolecular Chemistry. The article was written by Aiken, Stuart; Gabbutt, Christopher D.; Heron, B. Mark; Rice, Craig R.; Zonidis, Dimitrios. The article contains the following contents:

1,2-Oxathiine 2,2-dioxides have been obtained from their resp. 3,4-dihydro-4-dimethylamino precursors, for the first time, by a mild Cope elimination of the 4-dimethylamino function. The application of the 1,2-oxathiine 2,2-dioxide scaffold in materials chem. is exemplified by the efficient P-type photochromism of the 5,6-bis(2,5-dimethyl-3-thienyl) substituted oxathiine 2,2-dioxides. In the experiment, the researchers used N,N-Dimethylformamide Dimethyl Acetal(cas: 4637-24-5Synthetic Route of C5H13NO2)

N,N-Dimethylformamide Dimethyl Acetal(cas: 4637-24-5) belongs to anime. Large quantities of aliphatic amines are made synthetically. The most widely used industrial method is the reaction of alcohols with ammonia at a high temperature, catalyzed by metals or metal oxide catalysts (e.g., nickel or copper). Mixtures of primary, secondary, and tertiary amines are thereby produced.Synthetic Route of C5H13NO2

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

COA of Formula: C5H13NO2In 2021 ,《Design, synthesis, X-ray analysis, and biological screening of new oxime and enaminone thiazoline-2-thione derivatives》 was published in Journal of Molecular Structure. The article was written by Asiri, Yahya I.; Muhsinah, Abdullatif Bin; Alsayari, Abdulrhman; Ghabbour, Hazem A.; Almarhoon, Zainab M.; Al-aizari, Faiz A.; Venkatesan, Kumar; Tasqeeruddin, Syed; Sulthana, Syeda Shaheen; Mabkhot, Yahia N.. The article contains the following contents:

A series of 12 new thiazoline-2-thione derivatives (oxime and enaminone) I (R = Me, hydroxy, 4-chlorophenyl, carbamoyl, etc.; R1 = H, Me), II (R2 = hydroxy, 2-phenylhydrazin-1-yl, hydrazinyl) and III. were synthesized using an appropriate synthetic route. The characterization of the newly synthesized compounds I, II and III was performed using X-ray single-crystal diffractometry, elemental anal., 1H NMR, 13C NMR, IR, and MS techniques. These compounds I, II and III were then evaluated for their biol. activities against a variety of microbes and human cancer cell lines. These results revealed that the prepared thiazoline derivatives I (R = hydroxy, 4-chlorophenyl; R1 = H), II (R2 = 2-phenylhydrazin-1-yl, hydrazinyl) and III showed potent antifungal activity against Aspergillus fumigatus, comparable to the standard drugs. Addnl., all the thiazoline derivatives, I, II and III except compound II (R2 = hydrazinyl), were effective against Candida albicans. The tested thiazolines also demonstrated potent antibacterial activity comparable to the standard drugs for all tested Gram-pos. and Gram-neg. bacterial species. The cytotoxicity evaluation of synthesized compounds II (R2 = hydroxy), I (R = azanyl; R1 = H) and III against two cancer cell lines (HCT-116 and HepG-2) revealed that they had moderate cytotoxic activities, with compound I (R = azanyl; R1 = H) showing the best cytotoxic activity against the HCT-116 (IC50 = 79μg/mL) and HepG-2 (IC50 = 49μg/mL) cell lines. These findings open the pathway for the development of new lead compounds with chemotherapeutic properties. The experimental process involved the reaction of N,N-Dimethylformamide Dimethyl Acetal(cas: 4637-24-5COA of Formula: C5H13NO2)

N,N-Dimethylformamide Dimethyl Acetal(cas: 4637-24-5) belongs to anime. Amines characteristically form salts with acids; a hydrogen ion, H+, adds to the nitrogen. With the strong mineral acids (e.g., H2SO4, HNO3, and HCl), the reaction is vigorous. Salt formation is instantly reversed by strong bases such as NaOH. Neutral electrophiles (compounds attracted to regions of negative charge) also react with amines; alkyl halides (R′X) and analogous alkylating agents are important examples of electrophilic reagents.COA of Formula: C5H13NO2

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

Name: m-MethoxyphenolIn 2020 ,《Spirosteroids and α-glucosidase inhibitory norlignans from Asparagus racemosus Willd. roots》 was published in Phytochemistry (Elsevier). The article was written by Tantapakul, Cholpisut; Chaiyosang, Boonyanoot; Promgool, Trinop; Somteds, Apisara; Suthiphasilp, Virayu; Kanokmedhakul, Kwanjai; Laphookhieo, Surat; Andersen, Raymond J.; Patrick, Brian O.; Kanokmedhakul, Somdej. The article contains the following contents:

Three undescribed spirosteroids, asparacemosones A-C, an undescribed spiro-21-norsteroid, asparacemosone D, along with seven known compounds were isolated from Thai herbal plant Asparagus racemosus Willd. roots. Their structures were elucidated by spectroscopic anal. including NMR, UV, IR and mass spectrometry. The absolute configurations of asparacemosones A, B, and D were determined by single crystal X-ray diffraction using CuKα radiation. Among the isolated compounds, the norlignan nyasol and three acetylenic norlignans demonstrated potent α-glucosidase inhibition, with IC50 values ranging from 0.003 to 0.004 μM which is 5 x 104 fold more potent than the standard acarbose. In the part of experimental materials, we found many familiar compounds, such as m-Methoxyphenol(cas: 150-19-6Name: m-Methoxyphenol)

m-Methoxyphenol(cas: 150-19-6) may be used as an analytical standard for the determination of the analyte in wine, coffee beans, wood samples, and mainstream smoke by gas chromatography (GC) based techniques.Name: m-Methoxyphenol

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

In 2022,Khan, Danish; Parveen, Iram; Shaily; Sharma, Saurabh published an article in Asian Journal of Organic Chemistry. The title of the article was 《Design, Synthesis and Characterization of Aurone Based α,β-unsaturated Carbonyl-Amino Ligands and their Application in Microwave Assisted Suzuki, Heck and Buchwald Reactions》.Application In Synthesis of 1-Bromo-3-methoxybenzene The author mentioned the following in the article:

A new series of phosphine-free aurone-based α,β-unsaturated carbonyl-amino bidentate ligands I [R1 = 2-furanyl, Ph, 3-4-dimethoxyphenyl, etc.; R2 = Ph, 3-nitrophenyl, 1-naphthyl, etc.] were synthesized and characterized via different anal. techniques such as IR, 1H-NMR, 13C-NMR and mass spectrometry. Moreover, the structure of ligand I [R1 = 2-furanyl; R2 = 2-nitrophenyl] was also characterized by single-crystal X-ray diffraction. The synthesized ligands I with the PdCl2 salt showed excellent catalytic activity in the Suzuki-Miyaura, Mizoroki-Heck and Buchwald-Hartwig reactions. A broad range of substrates including heterocycles, chalcones and sterically hindered coupling partners were well tolerated in the developed protocol. Addnl., the metal complex formed in the catalytic cycle was characterized by 1H-NMR spectroscopy and mass spectrometry. In the experimental materials used by the author, we found 1-Bromo-3-methoxybenzene(cas: 2398-37-0Application In Synthesis of 1-Bromo-3-methoxybenzene)

1-Bromo-3-methoxybenzene(cas: 2398-37-0) can be used in chemical reaction as intermediates to obtain target materials such as dyes, pharmaceuticals, perfumes, photoinitiators and agrochemicals.Application In Synthesis of 1-Bromo-3-methoxybenzene

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

Ding, Y.-F.; La, Y.-T.; Li, W.-D.; Yao, G.-X.; Wang, L.; Dong, W.-K. published an article in 2021. The article was titled 《Experimental and Theoretical Studies of Two New Trinuclear Ni(II) Asymmetric Salamo-Based Complexes》, and you may find the article in Russian Journal of General Chemistry.Recommanded Product: 2-Hydroxy-4-methoxybenzaldehyde The information in the text is summarized as follows:

Two new trinuclear Ni(II) complexes, [{Ni(L)(DMF)(μ-OAc)}2Ni] (1) and [{Ni(L)(EtOH)(μ-OAc)}2Ni]·2CH2Cl2 (2), have been successfully synthesized from a new asym. salamo-based hexa-dentate chelating ligand (H2L) and Ni(OAc)2·4H2O, and characterized by elemental anal., IR and UV-Vis spectra, and X-ray crystallog. The binding ratio of H2L and Ni(II) ion has been confirmed by UV-Vis titration All Ni(II) atoms are hexa-coordinated, and the complexes have octahedral configuration, though with difference in the solvent mols. (DMF/EtOH) involved in the coordination, composition of the hydrogen bond and chem. stability. This conclusion is confirmed by Hirshfeld surfaces analyses and D. Functional Theory (DFT). In the part of experimental materials, we found many familiar compounds, such as 2-Hydroxy-4-methoxybenzaldehyde(cas: 673-22-3Recommanded Product: 2-Hydroxy-4-methoxybenzaldehyde)

2-Hydroxy-4-methoxybenzaldehyde(cas: 673-22-3) is the main component of root bark essential oil of Periploca sepium Bunge. It is a potential tyrosinase inhibitor present in African medicinal plants. 2-Hydroxy-4-methoxybenzaldehyde was used in the synthesis of Schiff base ligand.Recommanded Product: 2-Hydroxy-4-methoxybenzaldehyde

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

Brebion, Franck; Gosmini, Romain; Deprez, Pierre; Varin, Marie; Peixoto, Christophe; Alvey, Luke; Jary, Helene; Bienvenu, Natacha; Triballeau, Nicolas; Blanque, Roland; Cottereaux, Celine; Christophe, Thierry; Vandervoort, Nele; Mollat, Patrick; Touitou, Robert; Leonard, Philip; Ceuninck, Frederic De; Botez, Iuliana; Monjardet, Alain; van der Aar, Ellen; Amantini, David published an article in 2021. The article was titled 《Discovery of GLPG1972/S201086, a Potent, Selective, and Orally Bioavailable ADAMTS-5 Inhibitor for the Treatment of Osteoarthritis》, and you may find the article in Journal of Medicinal Chemistry.Electric Literature of C9H10O2 The information in the text is summarized as follows:

There are currently no approved disease-modifying osteoarthritis (OA) drugs (DMOADs). The aggrecanase ADAMTS-5 is key in the degradation of human aggrecan (AGC), a component of cartilage. Therefore, ADAMTS-5 is a promising target for the identification of DMOADs. We describe the discovery of GLPG1972/S201086, a potent and selective ADAMTS-5 inhibitor obtained by optimization of a promising hydantoin series following an HTS. Biochem. activity against rat and human ADAMTS-5 was assessed via a fluorescence-based assay. ADAMTS-5 inhibitory activity was confirmed with human aggrecan using an AGC ELISA. The most promising compounds were selected based on reduction of glycosaminoglycan release after interleukin-1 stimulation in mouse cartilage explants and led to the discovery of GLPG1972/S201086. The anticatabolic activity was confirmed in mouse cartilage explants (IC50 < 1.5μM). The cocrystal structure of GLPG1972/S201086 with human recombinant ADAMTS-5 is discussed. GLPG1972/S201086 has been investigated in a phase 2 clin. study in patients with knee OA (NCT03595618). The results came from multiple reactions, including the reaction of 2-(Benzyloxy)acetaldehyde(cas: 60656-87-3Electric Literature of C9H10O2)

2-(Benzyloxy)acetaldehyde(cas: 60656-87-3) is a non-natural aldehyde. It undergoes enantioselective Mukaiyama aldol reaction with silylketene acetal nucleophiles in the presence of C2-symmetric bis(oxazolinyl)pyridine Cu(II) complex (catalyst).Electric Literature of C9H10O2

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

Lipp, Alexander; Badir, Shorouk O.; Dykstra, Ryan; Gutierrez, Osvaldo; Molander, Gary A. published their research in Advanced Synthesis & Catalysis in 2021. The article was titled 《Catalyst-Free Decarbonylative Trifluoromethylthiolation Enabled by Electron Donor-Acceptor Complex Photoactivation》.Related Products of 60656-87-3 The article contains the following contents:

A catalyst- and additive-free decarbonylative trifluoromethylthiolation of aldehyde feedstocks has been developed. This operationally simple, scalable, and open-to-air transformation is driven by the selective photoexcitation of electron donor-acceptor (EDA) complexes, stemming from the association of 1,4-dihydropyridines (donor) with N-(trifluoromethylthio)phthalimide (acceptor), to trigger intermol. single-electron transfer events under ambient- and visible light-promoted conditions. Extension to other electron acceptors enables the synthesis of thiocyanates and thioesters, as well as the difunctionalization of [1.1.1]propellane. The mechanistic intricacies of this photochem. paradigm are elucidated through a combination of exptl. efforts and high-level quantum mech. calculations [dispersion-corrected (U)DFT, DLPNO-CCSD(T), and TD-DFT]. This comprehensive study highlights the necessity for EDA complexation for efficient alkyl radical generation. Computation of subsequent ground state pathways reveals that SH2 addition of the alkyl radical to the intermediate radical EDA complex is extremely exergonic and results in a charge transfer event from the dihydropyridine donor to the N-(trifluoromethylthio)phthalimide acceptor of the EDA complex. Exptl. and computational results further suggest that product formation also occurs via SH2 reaction of alkyl radicals with 1,2-bis(trifluoromethyl)disulfane, generated in-situ through combination of thiyl radicals. In the part of experimental materials, we found many familiar compounds, such as 2-(Benzyloxy)acetaldehyde(cas: 60656-87-3Related Products of 60656-87-3)

2-(Benzyloxy)acetaldehyde(cas: 60656-87-3) may be used in the following syntheses: (3S,5S)-methyl 6-benzyloxy-3,5-dihydroxyhexanoate ,(S)-5-benzyloxy-4-hydroxypentan-2-one, myxothiazols.Related Products of 60656-87-3

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

《Design, synthesis and biological evaluation of novel N-[4-(2-fluorophenoxy)pyridin-2-yl]cyclopropanecarboxamide derivatives as potential c-Met kinase inhibitors》 was written by Liu, Ju; Gong, Yilin; Shi, Jiantao; Hao, Xuechen; Wang, Yang; Zhou, Yunpeng; Hou, Yunlei; Liu, Yajing; Ding, Shi; Chen, Ye. Quality Control of N,N-Dimethylformamide Dimethyl Acetal And the article was included in European Journal of Medicinal Chemistry in 2020. The article conveys some information:

Three series of novel 4-phenoxypyridine derivatives containing 4-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide, 5-methyl-4-oxo-1,4-dihydropyridazine-3-carboxamide and 4-methyl-3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazine-6-carboxamide moieties, I [R1 = H, 4-F, 4-Cl, 2-F, 2-Cl, 4-MeO], II [R2 = H, 4-CF3, 3,4-(MeO)2, etc.], and III [R3 = H, 2-F, 3-Cl-4-F, etc.], resp., were synthesized and evaluated for their in-vitro inhibitory activities against c-Met kinase and cytotoxic activities against A549, H460, and HT-29 cancer cell lines. The results indicated that most of the compounds showed moderate to good antitumor activities. The most promising compound, III [R3 = H] (IV) (with c-Met IC50value of 0.016μM) showed remarkable cytotoxicity against A549, H460 and HT-29 cell lines with IC50 values of 1.59μM, 0.72μM and 0.56μM, resp. Their preliminary structure-activity relationship (SARs) studies indicate that linker 4-methyl-3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazine-6-carboxamide was preferred, and electron-withdrawing groups on the terminal Ph rings are beneficial for improving the antitumor activities. Furthermore, colony formation, acridine orange/ethidium bromide (AO/EB) staining, apoptosis, and wound-healing assay of compound IV were performed on HT-29 and/or A549 cell lines. The results came from multiple reactions, including the reaction of N,N-Dimethylformamide Dimethyl Acetal(cas: 4637-24-5Quality Control of N,N-Dimethylformamide Dimethyl Acetal)

N,N-Dimethylformamide Dimethyl Acetal(cas: 4637-24-5) belongs to anime. To avoid the problem of multiple alkylation, methods have been devised for “blocking” substitution so that only one alkyl group is introduced. The Gabriel synthesis is one such method; it utilizes phthalimide, C6H4(CO)2NH, whose one acidic hydrogen atom has been removed upon the addition of a base such as KOH to form a salt.Quality Control of N,N-Dimethylformamide Dimethyl Acetal

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