Tag: 100-200

《Rational computational design of fourth-generation EGFR inhibitors to combat drug-resistant non-small cell lung cancer》 was written by Park, Hwangseo; Jung, Hoi-Yun; Kim, Kewon; Kim, Myojeong; Hong, Sungwoo. Product Details of 89466-08-0 And the article was included in International Journal of Molecular Sciences in 2020. The article conveys some information:

Herein, we report the discovery of potent and highly selective inhibitors of EGFR exon 19 p.E746_A750del/EGFR exon 20 p.T790M/EGFR exon 20 p.C797S (d746-750/T790M/C797S) mutant, which were derived via two-track virtual screening and de novo design. This two-track approach was performed so as to maximize and minimize the inhibitory activity against the triple mutant and the wild type, resp. Extensive chem. modifications of the initial hit compounds led to the identification of several low-nanomolar inhibitors of the d746-750/T790M/C797S mutant. The formations of a hydrogen bond with the mutated residue Ser797 and the van der Waals contact with the mutated residue Met790 were found to be a common feature in the interactions between EGFRd746-750/T790M/C797S and the fourth-generation inhibitors. Such an exceptionally high selectivity could also be attributed to the formation of the hydrophobic contact with a Gly loop residue or the hydrogen bond with Asp855 in the activation loop. The discovery of the potent and selective EGFRd746-750/T790M/C797S inhibitors were actually made possible by virtue of the modified protein-ligand binding free energy function involving a new hydration free energy term with enhanced accuracy. The fourth-generation EGFR inhibitors found in this work are anticipated to serve as a new starting point for the discovery of anti-NSCLC medicines to overcome the problematic drug resistance. After reading the article, we found that the author used 2-Hydroxyphenylboronic acid(cas: 89466-08-0Product Details of 89466-08-0)

2-Hydroxyphenylboronic acid(cas: 89466-08-0) belongs to acyl phenylboronic acid. Phenylboronic acid (PBA) has been used to extract β-blockers (a class of aminoalcohol-containing drugs) from aqueous solution, rat, and human plasma. Product Details of 89466-08-0

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

《An improved protocol for the synthesis of 3,4-disubstituted isoxazol-5(4H)-ones through L-valine-mediated domino three-component strategy》 was written by Kour, Parteek; Ahuja, Monika; Sharma, Pratibha; Kumar, Ashok; Kumar, Anil. Application In Synthesis of 3-Hydroxybenzaldehyde And the article was included in Journal of Chemical Sciences (Berlin, Germany) in 2020. The article conveys some information:

An expeditious, metal-free protocol was demonstrated for the synthesis of 3,4-disubstituted isoxazol-5(4H)-one derivatives I [R = Ph, 4-ClC6H4, 4-MeOC6H4, etc.] via L-valine promoted domino three-component cyclocondensation reaction of alkyl acetoacetates, hydroxylamine hydrochloride and benzaldehydes in ethanol under reflux conditions. The reaction proceeded to deliver the desired products I in good to excellent yields (74-97%), exhibited good functional group tolerance and completed in less than 4 min with most of the substrates. Environmentally benign, high yields, short reaction time, non corrosive organocatalyst, mild reaction conditions, clean reaction profiles and the absence of any tedious workup or purification were the beneficial features of this process. Moreover, quantum computational study was performed at B3LYP/6-311G++(d, p) level to investigate the various DFT based mol. descriptors, HOMO-LUMO energy gap and electrostatic potential surface properties of compound I [R = Ph]. In the experimental materials used by the author, we found 3-Hydroxybenzaldehyde(cas: 100-83-4Application In Synthesis of 3-Hydroxybenzaldehyde)

3-Hydroxybenzaldehyde(cas: 100-83-4) is used as an ionophore, during the development of an highly selective and sensitive PVC membrane sensor, which can be used as a Tb3+ ion selective electrode.Application In Synthesis of 3-Hydroxybenzaldehyde

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

《Theoretical Infrared Spectra: Quantitative Similarity Measures and Force Fields》 was written by Henschel, Henning; Andersson, Alfred T.; Jespers, Willem; Mehdi Ghahremanpour, Mohammad; van der Spoel, David. Computed Properties of C6H7NO And the article was included in Journal of Chemical Theory and Computation in 2020. The article conveys some information:

IR spectroscopy can provide significant insight into the structures and dynamics of mols. of all sizes. The information that is contained in the spectrum is, however, often not easily extracted without the aid of theor. calculations or simulations. We present here the calculation of the IR spectra of a database of 703 gas phase compounds with four different force fields (CGenFF, GAFF-BCC, GAFF-ESP, and OPLS) using normal-mode anal. Modern force fields increasingly use virtual sites to describe, e.g., lone-pair electrons or the σ-holes on halogen atoms. This requires some adaptation of code to perform normal-mode anal. of such compounds,the implementation of which into the GROMACS software is briefly described as well. For the quant. comparison of the obtained spectra with exptl. reference data, we discuss the application of two different statistical correlation coefficients, Pearson and Spearman. The advantages and drawbacks of the different methods of comparison are discussed, and we find that both methods of comparison give the same overall picture, showing that present force field methods cannot match the performance of quantum chem. methods for the calculation of IR spectra. In addition to this study using 3-Pyridinemethanol, there are many other studies that have used 3-Pyridinemethanol(cas: 100-55-0Computed Properties of C6H7NO) was used in this study.

3-Pyridinemethanol(cas: 100-55-0) belongs to pyridine. Pyridine is a relatively complex molecule and exhibits a number of different bands in IR spectra. Among others, the bands characterizing the ν8a and ν19b modes have been found to be sensitive to the coordination or protonation of the molecule. Note that the band that is diagnostic for the PyH+ ion at about 1545 cm− 1 (ν19b mode) does not overlap with any of the other bands.Computed Properties of C6H7NO

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Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

《Helix-Sense-Selective Synthesis of Right- and Left-Handed Helical Luminescent Poly(diphenylacetylene)s with Memory of the Macromolecular Helicity and Their Helical Structures》 was written by Maeda, Katsuhiro; Nozaki, Mai; Hashimoto, Kengo; Shimomura, Kouhei; Hirose, Daisuke; Nishimura, Tatsuya; Watanabe, Go; Yashima, Eiji. Category: alcohols-buliding-blocks And the article was included in Journal of the American Chemical Society in 2020. The article conveys some information:

Sym. substituted poly(diphenylacetylene) (PDPA) bearing carboxy pendants was found to fold into a one-handed helix upon thermal annealing with nonracemic amines in water accompanied by chiral amplification of the helicity. The induced right- or left-handed helical PDPA was retained (memorized) after complete removal of the chiral amines, thus producing a one-handed helical circularly polarized luminescent PDPA in a helix-sense-selective manner. The helical PDPA with static helicity memory is tolerant toward modification of carboxy pendants, providing functional PDPAs with an optical activity solely due to macromol. helicity. The PDPA and its derivatives before and after the one-handed helicity induction and its subsequent memory of the helicity, exhibited well-resolved very simple 1H and 13C NMR and Raman spectra, whose spectral patterns are virtually identical independent of the helical sense bias. Based on the 1H and 13C NMR, IR, Raman, and vibrational and electronic CD spectral measurement results, combined with theor. calculations, the key structural features (cis or trans and cisoid or transoid) of the PDPA, as well as its helix inversion barrier and absolute handedness (right- or left-handed helix) and helix-sense excess of the one-handed helical PDPA and its derivatives with static helicity memory, were determined As a result, almost complete right- and left-handed helical cis-transoidal PDPAs with 98% helix-sense excess were successfully obtained using noncovalent helicity induction and memory strategy. The experimental part of the paper was very detailed, including the reaction process of (1S,2R)-1-Amino-2,3-dihydro-1H-inden-2-ol(cas: 126456-43-7Category: alcohols-buliding-blocks)

(1S,2R)-1-Amino-2,3-dihydro-1H-inden-2-ol(cas: 126456-43-7) belongs to anime. Amines have a free lone pair with which they can coordinate to metal centers. Amine–metal bonds are weaker because amines are incapable of backbonding, but they are still important for sensing applications.While stronger than hydrogen bonds, amine–metal bonds are still weaker than both covalent and ionic bonds.Category: alcohols-buliding-blocks

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

《Photodynamic Control of the Chain Length in Supramolecular Polymers: Switching an Intercalator into a Chain Capper》 was written by Weyandt, Elisabeth; ter Huurne, Gijs M.; Vantomme, Ghislaine; Markvoort, Albert J.; Palmans, Anja R. A.; Meijer, E. W.. SDS of cas: 26153-38-8 And the article was included in Journal of the American Chemical Society in 2020. The article conveys some information:

Supramol. systems are intrinsically dynamic and sensitive to changes in mol. structure and external conditions. Because of these unique properties, strategies to control polymer length, composition, comonomer sequence, and morphol. have to be developed for sufficient control over supramol. copolymerizations We designed photoresponsive, mono acyl hydrazone functionalized benzene-1,3,5-tricarboxamide (m-BTA) monomers that play a dual role in the coassembly with achiral alkyl BTAs (a-BTA). In the E isomer form, the chiral m-BTA monomers intercalate into stacks of a-BTA and dictate the chirality of the helixes. Photoisomerization to the Z isomer transforms the intercalator into a chain capper, allowing dynamic shortening of chain length in the supramol. aggregates. We combine optical spectroscopy and light-scattering experiments with theor. modeling to show the reversible decrease in length when switching from the E to Z isomer of m-BTA in the copolymer with inert a-BTA. With a mass-balance thermodn. model, we gain addnl. insights into the composition of copolymers and length distributions of the species over a broad range of concentrations and mixing ratios of a-BTA/m-BTA. Moreover, the model was used to predict the impact of an additive (chain capper and intercalator) on the chain length over a range of concentrations, showing a remarkable amplification of efficiency at high concentrations By employing a stimuli-responsive comonomer in a mostly inert polymer, we can cooperatively amplify the effect of the switching and obtain photocontrol of polymer length. Moreover, this dynamic decrease in chain length causes a macroscopic gel-to-sol phase transformation of the copolymer gel, although 99.4% of the organogel is inert to the light stimulus. In the experiment, the researchers used many compounds, for example, 3,5-Dihydroxybenzaldehyde(cas: 26153-38-8SDS of cas: 26153-38-8)

3,5-Dihydroxybenzaldehyde(cas: 26153-38-8) is used as a building block in the synthesis of more complex structures. It is also used in the synthesis of terbutaline, which is an important bronchodilator.SDS of cas: 26153-38-8

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

《Anticonvulsant and analgesic in neuropathic pain activity in a group of new aminoalkanol derivatives》 was published in Bioorganic & Medicinal Chemistry Letters in 2020. These research results belong to Panczyk, Katarzyna; Rapacz, Anna; Furgala-Wojas, Anna; Salat, Kinga; Koczurkiewicz-Adamczyk, Paulina; Lucjanek, Martyna; Skiba-Kurek, Iwona; Karczewska, Elzbieta; Sowa, Aleksandra; Zelaszczyk, Dorota; Siwek, Agata; Popiol, Justyna; Pekala, Elzbieta; Marona, Henryk; Waszkielewicz, Anna. Recommanded Product: trans-4-Aminocyclohexanol The article mentions the following:

As part of the presented research, thirteen new aminoalkanol derivatives were designed and obtained by chem. synthesis. In vivo studies (mice, i.p.) showed anticonvulsant activity (MES) of nine compounds, and in the case of one compound (R,S-trans-2-((2-(2,3,5-trimethylphenoxy)ethyl)amino)cyclohexan-1-ol, 4) both anticonvulsant (ED50 MES = 15.67 mg/kg, TD50 rotarod = 78.30 mg.kg, PI = 5.00) and analgesic activity (OXA-induced neuropathic pain, active at 15 mg/kg). For selected active compounds addnl. in vitro studies have been performed, including receptor studies (5-HT1A), evaluation of antioxidant activity (DPPH assay), metabolism studies as well as safety panel (mutagenicity, safety in relation to the gastrointestinal flora, cytotoxicity towards astrocytes as well as impact on their proliferation and cell cycle). In the experiment, the researchers used trans-4-Aminocyclohexanol(cas: 27489-62-9Recommanded Product: trans-4-Aminocyclohexanol)

trans-4-Aminocyclohexanol(cas: 27489-62-9) belongs to anime. Nitrous acid converts secondary amines (aliphatic or aromatic) to N-nitroso compounds (nitrosamines): R2NH + HNO2 → R2N―NO. Some nitrosamines are potent cancer-inducing substances, and their possible formation is a serious consideration when nitrites, which are salts of nitrous acid, are present in foods or pharmaceutical preparations. Tertiary amines give rise to nitrosamines more slowly; an alkyl group is eliminated as an aldehyde or ketone, along with nitrous oxide, N2O.Recommanded Product: trans-4-Aminocyclohexanol

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

《Iron(II)-Catalyzed Biomimetic Aerobic Oxidation of Alcohols》 was published in Angewandte Chemie, International Edition in 2020. These research results belong to Guethmundsson, Arnar; Schlipkoeter, Kim Elisabeth; Baeckvall, Jan-E.. COA of Formula: C7H7BrO The article mentions the following:

The first iron(II)-catalyzed biomimetic aerobic oxidation of alcs was reported. The principle of this oxidation, which involved several electron-transfer steps, was reminiscent of biol. oxidation in respiratory chain. The electron transfer from alc. to mol. oxygen occurred with aid of three coupled catalytic redox systems, led to a low-energy pathway. An iron transfer-hydrogenation complex was utilized as a substrate-selective dehydrogenation catalyst, along with an electron-rich quinone and an oxygen-activating Co(salen)-type complex as electron-transfer mediators. Various primary and secondary alcs. were oxidized in air to the corresponding aldehydes or ketones with this method in good to excellent yields. In the part of experimental materials, we found many familiar compounds, such as (4-Bromophenyl)methanol(cas: 873-75-6COA of Formula: C7H7BrO)

(4-Bromophenyl)methanol(cas: 873-75-6) undergoes three-component reaction with acetylferrocene and arylboronic acid to give ferrocenyl ketones containing biaryls.COA of Formula: C7H7BrO It undergoes efficient trimethylsilylation reaction with 1,1,1,3,3,3-hexamethyldisilazane in the presence of catalytic amount of aspartic acid in acetonitrile.

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

The author of 《Photo-Cross-Linkable Coumarin-Based Poly(ε-caprolactone) for Light-Controlled Design and Reconfiguration of Shape-Memory Polymer Networks》 were Defize, Thomas; Thomassin, Jean-Michel; Ottevaere, Heidi; Malherbe, Cedric; Eppe, Gauthier; Jellali, Rachid; Alexandre, Michael; Jerome, Christine; Riva, Raphael. And the article was published in Macromolecules (Washington, DC, United States) in 2019. Name: 3-Bromopropan-1-ol The author mentioned the following in the article:

Photochem. cross-linked shape-memory polymer (SMP) materials have been achieved by functionalizing chain-ends of star-shaped poly(ε-caprolactone) (PCL) with 7-hydroxypropoxy-4-methylcoumarin followed by photodimerization of these end-groups. The kinetics of the network formation in function of the photosensitizer concentration has been studied by swelling experiments and rheol. Thanks to the design of a dedicated homemade mold, highly reproducible irradiation conditions have been achieved allowing to study the network formation and properties, especially the shape-memory properties, in relation to the coumarin dimerization degree as determined by Raman spectroscopy. In optimized conditions, PCL-based SMP materials exhibiting high fixity and recovery have been achieved in remarkably short irradiation time, typically 5 min. In addition, the precise control of the network cross-link d. with the irradiation time, so as the high stability of the formed networks toward temperature variations was also demonstrated allowing the fine-tuning of the network properties by the irradiation process. Finally, the reversible character of the coumarin dimerization under light irradiation of appropriate wavelength has been quantified by Raman spectroscopy. The dimer photocleavage allows the photoreconfiguration of the networks offering the ability to modify the “”permanent”” shape of the SMP material, while preserving the excellent shape-memory properties. In the experiment, the researchers used 3-Bromopropan-1-ol(cas: 627-18-9Name: 3-Bromopropan-1-ol)

3-Bromopropan-1-ol(cas: 627-18-9) is used in the synthesis of fluorescent halide-sensitive quinolinium dyes, chiral, quaternary prolines through cyclization of quaternary amino acids and molten salt-polymers. It is utilized for the study of micellar media and in microemulsions based on cationic or a nonionic surfactant by reacting with phenols.Name: 3-Bromopropan-1-ol

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

In 2019,Journal of Physics: Conference Series included an article by Aderohunmu, Damilola V.; Ajani, Olayinka O.; Oduselu, Gbolahan O.; Adebiyi, Ezekiel F.. Reference of 3-Hydroxybenzaldehyde. The article was titled 《Microwave-assisted synthesis of coumarin-based 5,6-dihydro pyrimidin-2(1H)-one derivatives》. The information in the text is summarized as follows:

Microwave assisted synthesis of novel coumarin-based 5,6-dihydropyrimidin-2(1H)-one derivatives was achieved via a three-step synthetic approach. The reaction was initiated with catalyst supported multicomponent reaction to produce 3-acetylcoumarin which upon condensation with five aromatic aldehydes furnished chalcones. Microwave assisted reaction of chalcones with lone pair donor and urea led to the formation of the targeted coumarin-based 5,6- dihydropyrimidin-2(1H)-ones in good-to-excellent yields. The structures were established using spectroscopic data and notable phys. properties and the results obtained were consistent with the expected structure of the products. The compounds were good for further study to authenticate their applications in drug design and material science research. After reading the article, we found that the author used 3-Hydroxybenzaldehyde(cas: 100-83-4Reference of 3-Hydroxybenzaldehyde)

3-Hydroxybenzaldehyde(cas: 100-83-4) can be used as a reactant along with ethyl acetoacetate and thiourea in the synthesis of corresponding dihydropyrimidine-2-thione (monastrol), using Yb(OTf)3 as a catalyst by Biginelli cyclocondensation reaction.Reference of 3-Hydroxybenzaldehyde

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

In 2019,Chemical Communications (Cambridge, United Kingdom) included an article by Tang, Jun; Cao, Shixiong; Wang, Jianli. Recommanded Product: 100-55-0. The article was titled 《CO2-switchable Pickering emulsions: efficient and tunable interfacial catalysis for alcohol oxidation in biphasic systems》. The information in the text is summarized as follows:

CO2-responsive Pickering emulsions were fabricated on the basis of polymeric nanoaggregates with adjustable surface wettability. The static Pickering emulsion system provides an efficient and sustainable platform for in situ separation and reuse of catalysts in biphasic reactions. The experimental process involved the reaction of 3-Pyridinemethanol(cas: 100-55-0Recommanded Product: 100-55-0)

3-Pyridinemethanol(cas: 100-55-0) belongs to pyridine. Pyridines are often used as catalysts or reagents; particular notice has been paid recently to how pyridine coordinates to metal centers enabling a wide range of valuable reactions. Recommanded Product: 100-55-0

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts