Category: 118-90-1

Ahmed, Atteeque published the artcileNovel adamantyl clubbed iminothiazolidinones as promising elastase inhibitors: design, synthesis, molecular docking, ADMET and DFT studies, Synthetic Route of 118-90-1, the publication is RSC Advances (2022), 12(19), 11974-11991, database is CAplus and MEDLINE.

Porcine Pancreatic Elastase (PPE) is a serine protease that is homologous to trypsin and chymotrypsin that are involved in various pathologies like inflammatory disease, Chronic Obstructive Pulmonary Disease (COPD), acute respiratory distress syndrome, cystic fibrosis, and atherosclerosis. PPE if remained uninhibited would lead to digestion of important connective tissue. We developed new structurally diverse series of adamantyl-iminothiazolidinone hybrids to divulge elastase inhibition assay. To identify potent derivatives, in silico screening was conducted and in vitro studies disclosed that the compounds 5a, 5f, 5g, and 5h showed excellent binding energies and low IC50 values. In silico studies including mol. docking, DFT studies (using the B3LYP/SVP basis set in the gas phase) drug likeness scores and mol. dynamic simulation studies were conducted to evaluate protein-ligand interactions and to determine the stability of top ranked conformation. In silico studies further supported the results of in vitro experiments and suggest these derivatives as novel inhibitors of elastase enzyme.

RSC Advances published new progress about 118-90-1. 118-90-1 belongs to catalysis-chemistry, auxiliary class Carboxylic acid,Benzene,Natural product, name is 2-Methylbenzoic acid, and the molecular formula is C8H8O2, Synthetic Route of 118-90-1.

Referemce:
https://courses.lumenlearning.com/boundless-chemistry/chapter/catalysis/,
Catalysis – Wikipedia

Niu, Ben published the artcilePhotoredox Polyfluoroarylation of Alkyl Halides via Halogen-Atom-Transfer, SDS of cas: 118-90-1, the publication is Organic Letters (2022), 24(3), 916-920, database is CAplus and MEDLINE.

The first polyfluoroarylation of unactivated alkyl halides RX (R = n-nonyl, cyclohexyl, adamantan-1-yl, 1-[(thiophen-2-yl)carbonyl]piperidin-4-yl, etc.; X = I, Br) e.g., I via halogen-atom-transfer process was described. This method converts primary, secondary, and tertiary alkyl halides into the resp. polyfluoroaryl compounds e.g., 3-(perfluorophenyl)butyl 4-methoxybenzoate in good yields in the presence of amide, carbamate, ester, aromatic and sulfonamide moieties including derivatives of complex bioactive mols. Mechanistic work revealed that this transformation proceeds through an alkyl radical generated after a halogen-atom-transfer.

Organic Letters published new progress about 118-90-1. 118-90-1 belongs to catalysis-chemistry, auxiliary class Carboxylic acid,Benzene,Natural product, name is 2-Methylbenzoic acid, and the molecular formula is C8H8O2, SDS of cas: 118-90-1.

Referemce:
https://courses.lumenlearning.com/boundless-chemistry/chapter/catalysis/,
Catalysis – Wikipedia

Bhaskararao, Munukoti published the artcileOne-pot ultrasonication assisted synthesis of biologically active 1,3,4-oxadiazole derivatives catalyzed by TiO₂ nanoparticles, COA of Formula: C8H8O2, the publication is Research Journal of Chemistry and Environment (2022), 26(5), 168-176, database is CAplus.

A novel approach was adopted in the one-pot synthesis of 2-phenyl-5-aryl substituted-1,3,4-oxadiazole derivatives I (R = Ph, 3-methylphenyl, 2-naphthyl, etc.) through ultrasonication. Substituted carboxylic acids RCOOH underwent condensation with benzohydrazide in the presence of ortho-(benzotriazol-1-yl)-N,N,N’,N’-tetramethyluronium tetrafluoroborate (TBTU) to form diacylhydrazine derivatives PhC(O)NHNH(O)R. In the next step, the diacylhydrazine derivatives were subjected to cyclodehydration in the presence of titanium dioxide (TiO₂) nanoparticles (NPs) in the presence of dichloromethane (DCM) solvent, at room temperature through which excellent pure yields of substituted 1,3,4-oxadiazoles I were obtained. The reaction scheme was also performed with other metal oxides NPs (CuO, ZnO, NiO) and the results have shown that TiO₂ NPs were most effective in forming the best yields of the derivatives Their biol. applicability was investigated by conducting anti-bacterial studies against gram-neg. Escherichia coli and gram-pos. Staphylococcus aurues. In these studies, almost majority of the derivatives have shown pos. results in deactivating the micro-organisms.

Research Journal of Chemistry and Environment published new progress about 118-90-1. 118-90-1 belongs to catalysis-chemistry, auxiliary class Carboxylic acid,Benzene,Natural product, name is 2-Methylbenzoic acid, and the molecular formula is C8H8O2, COA of Formula: C8H8O2.

Referemce:
https://courses.lumenlearning.com/boundless-chemistry/chapter/catalysis/,
Catalysis – Wikipedia

Ranganatha, V. Lakshmi published the artcileSynthesis, characterization, and antimicrobial analysis of 5-phenyl-4-((2-(piperazin-1-yl)ethyl)thio)-1,2,3-oxadiazole analogs through in-vitro and in-silico approach, Application In Synthesis of 118-90-1, the publication is Journal of Molecular Structure (2022), 132168, database is CAplus.

A sequence of novel 1,2,3-oxadiazole derivatives I [R¹ = H, Cl, Br etc; R² = H, methoxy, Br etc; R³ = H, CH₃, Br, etc.] having 2-[(piperazin-1-yl)ethyl]thio moiety were synthesized by multistep synthesis. The newly synthesized compounds I were well characterized and their antimicrobial activities were carried out by disk diffusion and broth dilution methods. Further, among the series of compounds I, compound I [R¹ = R² = H; R ³= Cl] demonstrated a good inhibition against all the tested strains. Also, in-silico analyses including mol. docking simulations, mol. dynamics simulations and binding free energy calculations predicted that the compound I [R¹= R² = H; R³ = Cl] was an extensive and stable interaction with the target proteins. In addition, ADMET anal. also predicted that I [R¹ = R² = H; R³ = Cl] demonstrated no toxicity and carcinogenicity. This makes I [R¹= R² = H; R³ = Cl] one of the potent antimicrobial agents which can be used as a potential drug in the near future.

Journal of Molecular Structure published new progress about 118-90-1. 118-90-1 belongs to catalysis-chemistry, auxiliary class Carboxylic acid,Benzene,Natural product, name is 2-Methylbenzoic acid, and the molecular formula is C8H8O2, Application In Synthesis of 118-90-1.

Referemce:
https://courses.lumenlearning.com/boundless-chemistry/chapter/catalysis/,
Catalysis – Wikipedia

Xu, Li-Ping published the artcileUnconventional mechanism and selectivity of the Pd-catalyzed C-H bond lactonization in aromatic carboxylic acid, Product Details of C8H8O2, the publication is Nature Communications (2022), 13(1), 315, database is CAplus and MEDLINE.

The search for more effective and highly selective C-H bond oxidation of accessible hydrocarbons and biomols. is a greatly attractive research mission. The elucidating of mechanism and controlling factors will, undoubtedly, help to broaden scope of these synthetic protocols, and enable discovery of more efficient, environmentally benign, and highly practical new C-H oxidation reactions. Here, we reveal the stepwise intramol. S_N2 nucleophilic substitution mechanism with the rate-limiting C-O bond formation step for the Pd(II)-catalyzed C(sp³)-H lactonization in aromatic 2,6-dimethylbenzoic acid. We show that for this reaction, the direct C-O reductive elimination from both Pd(II) and Pd(IV) (oxidized by O₂ oxidant) intermediates is unfavorable. Critical factors controlling the outcome of this reaction are the presence of the ¦Ç³-(¦Ð-benzylic)-Pd and K+-O(carboxylic) interactions. The controlling factors of the benzylic vs ortho site-selectivity of this reaction are the: (a) difference in the strains of the generated lactone rings; (b) difference in the strengths of the ¦Ç³-(¦Ð-benzylic)-Pd and ¦Ç²-(¦Ð-phenyl)-Pd interactions, and (c) more pronounced electrostatic interaction between the nucleophilic oxygen and K⁺ cation in the ortho-C-H activation transition state. The presented data indicate the utmost importance of base, substrate, and ligand in the selective C(sp³)-H bond lactonization in the presence of C(sp²)-H.

Nature Communications published new progress about 118-90-1. 118-90-1 belongs to catalysis-chemistry, auxiliary class Carboxylic acid,Benzene,Natural product, name is 2-Methylbenzoic acid, and the molecular formula is C20H12N2O2, Product Details of C8H8O2.

Referemce:
https://courses.lumenlearning.com/boundless-chemistry/chapter/catalysis/,
Catalysis – Wikipedia

Fathalla, Walid published the artcileNovel domino synthesis of 2-(2,3,4-substituted phenyl)quinazolin-4-amine, Formula: C8H8O2, the publication is Journal of Heterocyclic Chemistry (2022), 59(5), 933-942, database is CAplus.

Convenient domino protocol was developed for the synthesis of 2-arylquinazolin-4-amines by the reaction of N-(2-cyanophenyl) substituted benzimidoyl isothiocyanates with iso-Pr amine. The major advantages of this protocol are short reaction times, mild conditions, simple work up, high yields, and pure products. The efficacy of this protocol owes to the competence of synthesis, pure isolation of imidoyl isothiocyanates, and the unique structure conformation of the corresponding intermediate thiourea derivatives

Journal of Heterocyclic Chemistry published new progress about 118-90-1. 118-90-1 belongs to catalysis-chemistry, auxiliary class Carboxylic acid,Benzene,Natural product, name is 2-Methylbenzoic acid, and the molecular formula is C8H8O2, Formula: C8H8O2.

Referemce:
https://courses.lumenlearning.com/boundless-chemistry/chapter/catalysis/,
Catalysis – Wikipedia

Das, Krishna Mohan published the artcileA novel quinoline-based NNN-pincer Cu(II) complex as a superior catalyst for oxidative esterification of allylic C(sp³)-H bonds, Application of 2-Methylbenzoic acid, the publication is Organic & Biomolecular Chemistry (2022), 20(17), 3540-3549, database is CAplus and MEDLINE.

A quinoline-based NNN-pincer Cu(II) complex acts as an air stable superior catalyst for the oxidative cross-coupling of the allyl sp³ C-H bond with an acid for the synthesis of allyl esters in a homogeneous system at ambient temperature The synthesized catalyst, Cu(II) complex has been well characterized by various anal. techniques (HRMS, single crystal X-ray diffraction, CV, EPR, UV-vis spectroscopy) and showed excellent catalytic activity for the oxidative esterification of allylic C(sp³)-H bonds at 40¡ãC within a very short period of time (1 h) using only 1 mol% of the catalyst. A wide variety of aromatic allylic esters were synthesized in moderate to good yields, which could be extended to aliphatic allyl esters as well.

Organic & Biomolecular Chemistry published new progress about 118-90-1. 118-90-1 belongs to catalysis-chemistry, auxiliary class Carboxylic acid,Benzene,Natural product, name is 2-Methylbenzoic acid, and the molecular formula is C8H8O2, Application of 2-Methylbenzoic acid.

Referemce:
https://courses.lumenlearning.com/boundless-chemistry/chapter/catalysis/,
Catalysis – Wikipedia

Komatsuda, Masaaki published the artcileRing-Opening Fluorination of Isoxazoles, Application of 2-Methylbenzoic acid, the publication is Organic Letters (2022), 24(17), 3270-3274, database is CAplus and MEDLINE.

A series of tertiary fluorinated carbonyls I [R¹ = Ph, 2-naphthyl, 2-thienyl, etc.; R² = Me, nBu, (CH₂)₂Ph, etc.] was developed via ring-opening fluorination of isoxazoles by using an electrophilic fluorinating agent (Selectfluor) followed by deprotonation. This method featured mild reaction conditions, good functional group tolerance and a simple exptl. procedure. Diverse transformations of the resulting ¦Á-fluorocyanoketones were also demonstrated, furnished a variety of fluorinated compounds

Organic Letters published new progress about 118-90-1. 118-90-1 belongs to catalysis-chemistry, auxiliary class Carboxylic acid,Benzene,Natural product, name is 2-Methylbenzoic acid, and the molecular formula is C8H8O2, Application of 2-Methylbenzoic acid.

Referemce:
https://courses.lumenlearning.com/boundless-chemistry/chapter/catalysis/,
Catalysis – Wikipedia

Wang, Feilong published the artcileDecarboxylative amination of benzoic acids bearing electron-donating substituents and nonactivated amines, COA of Formula: C8H8O2, the publication is Organic Chemistry Frontiers (2022), 9(12), 3281-3292, database is CAplus.

A highly desirable and straightforward decarboxylative amination of readily available benzoic acids, with the long-inaccessible extension of decarboxylative amination to normally poorly reactive electron-rich benzoic acids and non-activated amines for synthesis of anilines RNR¹R² [R = 2-MeOC₆H₄, 2,6-di-MeC₆H₃, 2-methoxy-3-pyridyl, etc.; R¹ = H, Me; R² = Ph, Bn, 2-naphthyl, etc.; R¹R² = CH₂CH₂OCH₂CH₂] in moderate to high yields with excellent functional-group tolerance was reported. This aniline synthesis was applicable to a wide range of aryl/alkyl/heterocyclic amines under oxidant-free conditions, preventing adverse reactions compared to traditional methods. It also provided decarboxylative C-N modifications of complex bioactive nitrogen-bearing mols. to highlight the synthetic utility of this protocol. The theor. calculation had supported that this decarboxylative amination might proceeded via a concerted decarboxylation-iodination-type process to afford aryl iodine intermediates, which promoted a palladium-catalyzed C-N cross-coupling pathway under mild conditions. Notably, this efficient reaction featured a fine choice of the same base/solvent system to successfully achieve two independent reactions in a one-pot continuous operation process. This strategy provided a method for previously inaccessible decarboxylative amination of benzoic acids bearing electron-donating substituents, as a new alternative to the existing decarboxylative oxidative couplings.

Organic Chemistry Frontiers published new progress about 118-90-1. 118-90-1 belongs to catalysis-chemistry, auxiliary class Carboxylic acid,Benzene,Natural product, name is 2-Methylbenzoic acid, and the molecular formula is C5H5F3O2, COA of Formula: C8H8O2.

Referemce:
https://courses.lumenlearning.com/boundless-chemistry/chapter/catalysis/,
Catalysis – Wikipedia

Deng, Zhixin published the artcileLigand-enabled palladium-catalyzed hydroesterification of vinyl arenes with high linear selectivity to access 3-arylpropanoate esters, Name: 2-Methylbenzoic acid, the publication is Chemical Communications (Cambridge, United Kingdom) (2022), 58(24), 3921-3924, database is CAplus and MEDLINE.

Palladium-catalyzed linear-selective hydroesterification of vinyl arenes with alcs. enabled by diphosphine ligands derived from bis[2-(diphenylphosphino)ethyl]amides has been developed. A variety of 3-arylpropanoate esters were obtained in high yields and regioselectivity. The robustness of this methodol. was further demonstrated by the efficient gram-scale synthesis of the Et 3-phenylpropanoate as a precursor to hydrocinnamic acid.

Chemical Communications (Cambridge, United Kingdom) published new progress about 118-90-1. 118-90-1 belongs to catalysis-chemistry, auxiliary class Carboxylic acid,Benzene,Natural product, name is 2-Methylbenzoic acid, and the molecular formula is C8H8O2, Name: 2-Methylbenzoic acid.

Referemce:
https://courses.lumenlearning.com/boundless-chemistry/chapter/catalysis/,
Catalysis – Wikipedia