Tag: 100-200

Safety of 3-(Methoxycarbonyl)benzoic acidOn March 14, 2019, Joshi, Sumedh; Fedoseyenko, Dmytro; Mahanta, Nilkamal; Ducati, Rodrigo G.; Feng, Mu; Schramm, Vern L.; Begley, Tadhg P. published an article in ACS Medicinal Chemistry Letters. The article was 《Antibacterial Strategy against H. pylori: Inhibition of the Radical SAM Enzyme MqnE in Menaquinone Biosynthesis》. The article mentions the following:

Aminofutalosine synthase (MqnE) catalyzes an important rearrangement reaction in menaquinone biosynthesis by the futalosine pathway. We report the identification of previously unreported inhibitors of MqnE using a mechanism-guided approach. The best inhibitor shows efficient inhibitory activity against Helicobacter pylori (IC50 = 1.8 ± 0.4 μM) and identifies MqnE as a promising target for antibiotic development. After reading the article, we found that the author used 3-(Methoxycarbonyl)benzoic acid(cas: 1877-71-0Safety of 3-(Methoxycarbonyl)benzoic acid)

3-(Methoxycarbonyl)benzoic acid(cas: 1877-71-0) belongs to esters. They are important in biology, being one of the main classes of lipids and comprising the bulk of animal fats and vegetable oils.Safety of 3-(Methoxycarbonyl)benzoic acid Polyesters are important plastics, with monomers linked by ester moieties.

Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics

《Triaryl Benzimidazoles as a New Class of Antibacterial Agents against Resistant Pathogenic Microorganisms》 was written by Picconi, Pietro; Hind, Charlotte; Jamshidi, Shirin; Nahar, Kazi; Clifford, Melanie; Wand, Matthew E.; Sutton, J. Mark; Rahman, Khondaker Miraz. SDS of cas: 329-59-9This research focused ontriaryl benzimidazole preparation antibacterial activity pathogenic Microorganisms; DNA minor groove binder triaryl benzimidazole preparation. The article conveys some information:

A new class of nontoxic triaryl benzimidazole compounds, derived from existing classes of DNA minor groove binders, were designed, synthesized, and evaluated for their antibacterial activity against multidrug resistant (MDR) Gram-pos. and Gram-neg. species. Mol. modeling experiments suggest that the newly synthesized class cannot be accommodated within the minor groove of DNA due to a change in the shape of the mols. Compounds 2-methyl-1-(5-{3-[(2-methyl-3H-benzoimidazole-5-carbonyl)amino]-phenyl}-pyridin-2-yl)-1H-benzoimidazole-5-carboxylic acid (2-Dimethylaminoethyl)amide (8), 2-methyl-1-(5-{3-[(2-methyl-3H-benzoimidazole-5-carbonyl)amino]-phenyl}-pyridin-2-yl)-1H-benzoimidazole-5-carboxylic acid(3-dimethylaminopropyl)amide (13), and N-(4-(dimethylamino)butyl)-2-methyl-1-(5-(3-(2-methyl-1H-benzo[d]imidazole-6-carboxamido)phenyl)pyridin-2-yl)-1H-benzo[d]imidazole-5-carboxamide (14) were the most active of the series, with MICs in the range of 0.5-4 μg/mL against the MDR Staphylococci and Enterococci species. Compound 13 showed moderate activity against the MDR Gram-neg. strains, with MICs in the range of 16-32 μg/mL. Active compounds showed a bactericidal mode of action, and a mechanistic study suggested the inhibition of bacterial gyrase as the mechanism of action (MOA) of this chem. class. The MOA was further supported by the mol. modeling study. In addition to this study using Methyl 4-fluoro-3-nitrobenzoate, there are many other studies that have used Methyl 4-fluoro-3-nitrobenzoate(cas: 329-59-9SDS of cas: 329-59-9) was used in this study.

Methyl 4-fluoro-3-nitrobenzoate(cas: 329-59-9) belongs to methyl benzoate. Methyl benzoate reacts at both the ring and the ester, depending on the substrate. Electrophiles attack the ring, illustrated by acid-catalysed nitration with nitric acid to give methyl 3-nitrobenzoate.SDS of cas: 329-59-9

Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics

《Synthesis of Polysubstituted Pyrroles through Electro-Oxidative Annulation of 1,3-Dicarbonyl Compounds and Primary Amines》 was written by Xiong, Mingteng; Liang, Xiao; Zhou, Yifeng; Pan, Yuanjiang. SDS of cas: 30414-53-0 And the article was included in Journal of Organic Chemistry on April 2 ,2021. The article conveys some information:

Synthetic method of polysubstituted pyrroles I [R1 = H, 2-Me, 2-MeO, etc.; R2 = Me, Et; R3 = Me, Et, i-Pr] from easily available materials, 1,3-dicarbonyl compounds and primary amines, via electro-oxidative intermol. annulation was reported. Under similar conditions, enamines were also converted smoothly into desired products I, indicating that in situ formed enamines were crucial intermediates for the first transformation. Neither transition-metal salts nor harsh conditions were required to facilitate the dehydrocyclization process. In the experiment, the researchers used many compounds, for example, Methyl 3-oxovalerate(cas: 30414-53-0SDS of cas: 30414-53-0)

Methyl 3-oxovalerate(cas: 30414-53-0) belongs to ketone compounds. Ketone compounds have important physiological properties. They are found in several sugars and in compounds for medicinal use, including natural and synthetic steroid hormones. Molecules of the anti-inflammatory agent cortisone contain three ketone groups.SDS of cas: 30414-53-0

Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics

《Direct synthesis of 2,3,5-trisubstituted pyrroles via copper-mediated one-pot multicomponent reaction》 was written by He, Jian-Ping; Zhan, Zhen-Zhen; Luo, Nan; Zhang, Ming-Ming; Huang, Guo-Sheng. Formula: C8H7FO2This research focused ontrisubstituted pyrrole preparation; dicarbonyl compound acrylate one pot multicomponent condensation copper catalyst. The article conveys some information:

A copper-mediated one-pot synthesis of 2,3,5-trisubstituted pyrroles from 1,3-dicarbonyl compounds and acrylates using ammonium acetate as a nitrogen source has been developed. The reaction achieves C-C and C-N bond formation and provides an efficient approach to access highly functionalized pyrroles without further raw material preparation This method is operationally simple, compatible with a wide range of functional groups, and provides the target products in moderate to good yields. The experimental process involved the reaction of Methyl 4-fluorobenzoate(cas: 403-33-8Formula: C8H7FO2)

Methyl 4-fluorobenzoate(cas: 403-33-8) can be used in the synthesis of trisubstituted imidazole derivatives containing a 4-fluorophenyl group, a pyrimidine ring, and a CN- or CONH2-substituted benzyl moiety.Formula: C8H7FO2

Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics

COA of Formula: C4H5ClO3In 2019 ,《Design, synthesis and biological activities of new pyrazole derivatives possessing both coxib and combretastatins pharmacophores》 appeared in Chemistry & Biodiversity. The author of the article were Thi, Thuy Hang Nguyen; Thi, Yen Tran; Nguyen, Le Anh; Vo, Ngoc Binh; Ngo, Quoc Anh. The article conveys some information:

In our efforts to discover novel multi-target agents having better antitumor activities than celecoxib, 21 new aryl-substituted pyrazole derivatives possessing cis-diphenylethylene scaffold were mostly synthesized by a one-pot approach to Et 1,4,5-triaryl-1H-pyrazole-3-carboxylates via an improved Claisen condensation – Knorr reaction sequence. The cytotoxic effects of these compounds against three human cancer cell lines HT-29, Hep-G2, MCF-7 as well as their inhibition of NO production were studied. Results showed that incorporation of the important pharmacophoric groups of two original mols. celecoxib and combretastatin A-4 in a single mol. plays an important role in determining a better biol. activities of the new coxib-hybrided compounds In the experimental materials used by the author, we found Ethyl oxalyl monochloride(cas: 4755-77-5COA of Formula: C4H5ClO3)

Ethyl oxalyl monochloride(cas: 4755-77-5) belongs to acyl chlorides. Lacking the ability to form hydrogen bonds, acyl chlorides have lower boiling and melting points than similar carboxylic acids. For example, acetic acid boils at 118 °C, whereas acetyl chloride boils at 51 °C. Like most carbonyl compounds, infrared spectroscopy reveals a band near 1750 cm−1.COA of Formula: C4H5ClO3

Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics

In 2022,Zhang, Xin-Ke; Miao, Xiao-Yu; Zhou, Yu; Wang, Yu-Mei; Song, Ying-Chun; Liu, Hang; Xiong, Yi-Lu; Li, Ling-Yu; Wu, An-Xin; Zhu, Yan-Ping published an article in Organic & Biomolecular Chemistry. The title of the article was 《Iodine-catalyzed oxidative annulation: facile synthesis of pyrazolooxepinopyrazolones via methyl azaarene sp3 C-H functionalization》.Recommanded Product: 4949-44-4 The author mentioned the following in the article:

An iodine-catalyzed Me azaarene sp3 C-H functionalization has been developed for the synthesis of a seven-membered O-heterocyclic architecture containing three different heterocyclic aromatic hydrocarbons. This method can be applied to a wide range of substituted Me azaarenes and diverse 2,4-dihydro-3H-pyrazol-3-ones, and brings about the efficient preparation of 2,9-dihydrooxepino[2,3-c:6,5-c’]dipyrazol-3(7H)-ones in high yields with the merits of low catalyst loading, good functional group tolerance and metal-free conditions.Ethyl 3-oxopentanoate(cas: 4949-44-4Recommanded Product: 4949-44-4) was used in this study.

Ethyl 3-oxopentanoate(cas: 4949-44-4) belongs to ketone compounds. Ketones are highly reactive, although less so than aldehydes, to which they are closely related. Much of their chemical activity results from the nature of the carbonyl group. Ketones readily undergo a wide variety of chemical reactions.Recommanded Product: 4949-44-4

Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics

In 2022,Smith, Alasdair; Wall, Richard J.; Patterson, Stephen; Rowan, Tim; Rico Vidal, Eva; Stojanovski, Laste; Huggett, Margaret; Hampton, Shahienaz E.; Thomas, Michael G.; Corpas Lopez, Victoriano; Gillingwater, Kirsten; Duke, Jeff; Napier, Grant; Peter, Rose; Vitouley, Herve S.; Harrison, Justin R.; Milne, Rachel; Jeacock, Laura; Baker, Nicola; Davis, Susan H.; Simeons, Frederick; Riley, Jennifer; Horn, David; Brun, Reto; Zuccotto, Fabio; Witty, Michael J.; Wyllie, Susan; Read, Kevin D.; Gilbert, Ian H. published an article in Journal of Medicinal Chemistry. The title of the article was 《Repositioning of a Diaminothiazole Series Confirmed to Target the Cyclin-Dependent Kinase CRK12 for Use in the Treatment of African Animal Trypanosomiasis》.SDS of cas: 4248-19-5 The author mentioned the following in the article:

African animal trypanosomiasis or nagana, caused principally by infection of the protozoan parasites Trypanosoma congolense and Trypanosoma vivax, is a major problem in cattle and other livestocks in sub-Saharan Africa. Current treatments are threatened by the emergence of drug resistance and there is an urgent need for new, effective drugs. Here, we report the repositioning of a compound series initially developed for the treatment of human African trypanosomiasis. A medicinal chem. program, focused on deriving more soluble analogs, led to development of a lead compound capable of curing cattle infected with both T. congolense and T. vivax via i.v. dosing. Further optimization has the potential to yield a single-dose i.m. treatment for this disease. Comprehensive mode of action studies revealed that the mol. target of this promising compound and related analogs is the cyclin-dependent kinase CRK12. In the part of experimental materials, we found many familiar compounds, such as tert-Butyl carbamate(cas: 4248-19-5SDS of cas: 4248-19-5)

tert-Butyl carbamate(cas: 4248-19-5) belongs to anime. Aniline, ethanolamines, and several other amines are major industrial commodities used in making rubber, dyes, pharmaceuticals, and synthetic resins and fibres and for a host of other applications. Most of the numerous methods for the preparation of amines may be broadly divided into two groups: (1) chemical reduction (replacement of oxygen with hydrogen atoms in the molecule) of members of several other classes of organic nitrogen compounds and (2) reactions of ammonia or amines with organic compounds.SDS of cas: 4248-19-5

Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics

Hibbard, Jason P.; Yam, Jessalyn G.; Alsalek, Eyad B.; Bahamonde, Ana published an article in 2022. The article was titled 《Mild Sustainable Amide Alkylation Protocol Enables a Broad Orthogonal Scope》, and you may find the article in Journal of Organic Chemistry.Product Details of 4248-19-5 The information in the text is summarized as follows:

The development of a mild sustainable protocol to couple primary alkyl chlorides and bromides with amides was described. In contrast to current methodologies, this system does not require the use of strongly basic conditions, high temperatures or the addition of an organometallic catalyst, thereby enabling access to a remarkably orthogonal scope. K3PO4 was used to facilitate the formation of secondary and tertiary amides, which was ubiquitous scaffolds in bioactive mols. and natural products. Alkylated amide products were obtained in good to excellent yields, with no substantial limitations observed based on the steric and electronic properties of either coupling partner. In addition to this study using tert-Butyl carbamate, there are many other studies that have used tert-Butyl carbamate(cas: 4248-19-5Product Details of 4248-19-5) was used in this study.

tert-Butyl carbamate(cas: 4248-19-5) 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.Product Details of 4248-19-5

Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics

Chang, Xue-Ping; Zhang, Teng-Shuo; Fang, Ye-Guang; Cui, Ganglong published an article in 2021. The article was titled 《Quantum mechanics/molecular mechanics studies on the photophysical mechanism of methyl salicylate》, and you may find the article in Journal of Physical Chemistry A.Reference of Methyl Salicylate The information in the text is summarized as follows:

Me salicylate (MS) as a subunit of larger salicylates found in com. sunscreens has been shown to exhibit keto-enol tautomerization and dual fluorescence emission via excited-state intramol. proton transfer (ESIPT) after the absorption of UV radiation. However, its excited-state relaxation mechanism is unclear. Herein, we have employed the quantum mechanics(CASPT2//CASSCF)/mol. mechanics method to explore the ESIPT and excited-state relaxation mechanism of MS in the lowest three electronic states, i.e., S0, S1, and T1 states, in a methanol solution Based on the optimized geometric and electronic structures, conical intersections and crossing points, and min.-energy paths combined with the computed linearly interpolated Cartesian coordinate paths, the photophys. mechanism of MS has been proposed. The S1 state is a spectroscopically bright 1ππ* state in the Franck-Condon region. From the initially populated S1 state, there exist three nonradiative relaxation paths to repopulate the S0 state. In the first one, the S1 system (i.e., ketoB form) first undergoes an ESIPT path to generate an S1 tautomer (i.e., enol form) that exhibits a large Stokes shift in experiments The generated S1 enol tautomer further evolves toward the nearby S1/S0 conical intersection and then hops to the S0 state, followed by the backward ground-state intramol. proton transfer (GSIPT) to the initial ketoB form S0 state. In the second one, the S1 system first hops through the S1 → T1 intersystem crossing (ISC) to the T1 state, which then further decays to the S0 state via T1 → S0 ISC at the T1/S0 crossing point. In the third path, the T1 system that stems from the S1 → T1 ISC process via the S1/T1 crossing point first takes place a T1 ESIPT to generate a T1 enol tautomer, which can further decay to the S0 state via T1-to-S0 ISC. Finally, the GSIPT occurs to back the system to the initial ketoB form S0 state. Our present work could contribute to understanding the photophysics of MS and its derivatives In the experiment, the researchers used many compounds, for example, Methyl Salicylate(cas: 119-36-8Reference of Methyl Salicylate)

Methyl Salicylate(cas: 119-36-8) is a natural herbivore-induced plant volatile. It is a naturally occurring product in trees, legumes, exotic plants, vegetables, berries, and the primary constituent of the oil of wintergreen.Methyl Salicylate is produced from salicylic acid.Reference of Methyl Salicylate

Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics

Toriumi, Naoyuki; Yamashita, Kazuya; Iwasawa, Nobuharu published an article in 2021. The article was titled 《Metal-Free Photoredox-Catalyzed Hydrodefluorination of Fluoroarenes Utilizing Amide Solvent as Reductant》, and you may find the article in Chemistry – A European Journal.COA of Formula: C8H7FO2 The information in the text is summarized as follows:

A metal-free photoredox-catalyzed hydrodefluorination of fluoroarenes was achieved by using N,N,N’,N’-tetramethyl-para-phenylenediamine as a strong photoreduction catalyst. This reaction was applicable not only to electron-rich monofluoroarenes but also to polyfluoroarenes to afford non-fluorinated arenes. The exptl. mechanistic studies indicated that the amide solvent NMP plays an important role for regeneration of the photocatalyst, enabling additive-free photoreduction catalysis. The results came from multiple reactions, including the reaction of Methyl 4-fluorobenzoate(cas: 403-33-8COA of Formula: C8H7FO2)

Methyl 4-fluorobenzoate(cas: 403-33-8) can be used in the synthesis of trisubstituted imidazole derivatives containing a 4-fluorophenyl group, a pyrimidine ring, and a CN- or CONH2-substituted benzyl moiety.COA of Formula: C8H7FO2

Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics