Category: 99-04-7

An article Functionalized Allyl Aryl Ether Synthesis from Benzoic Acids Using a Dearomatization and Decarboxylative Allylation Approach WOS:000456632800018 published article about RADICAL CYCLIZATION; RAPID ACCESS; ETHERIFICATION; REARRANGEMENT; CONSTITUENTS; DERIVATIVES; GENERATION; PHENOL in [Hsieh, Cheng-En; Jiang, Yu-Min; Chou, Chih-Ming] Natl Univ Kaohsiung, Dept Appl Chem, 700 Kaohsiung Univ Rd, Kaohsiung 81148, Taiwan in 2019.0, Cited 55.0. The Name is 3-Methylbenzoic acid. Through research, I have a further understanding and discovery of 99-04-7. Product Details of 99-04-7

A strategy toward the preparation of substituted allyl aryl ethers from benzoic acids via a dearomatization and decarboxylative allylation (DcA) reaction is presented. The benzoic acids undergo a dearomatization to give alkylated 2,5-cyclohexadienyl ketoesters which are subjected to a palladium-catalyzed DcA reaction, providing a variety of functionalized allyl aryl ethers. In addition, the combination of a resonance stabilized DcA reaction with a Claisen rearrangement for the synthesis of multisubstituted phenols and applying to dihydroplicatin B derivative synthesis is also presented.

About 3-Methylbenzoic acid, If you have any questions, you can contact Hsieh, CE; Jiang, YM; Chou, CM or concate me.. Product Details of 99-04-7

Reference:
Isothiazole – Wikipedia,
,Isothiazole – ScienceDirect.com

Authors Hu, XQ; Hou, YX; Liu, ZK; Gao, Y in ROYAL SOC CHEMISTRY published article about in [Hu, Xiao-Qiang; Hou, Ye-Xing; Liu, Zi-Kui] South Cent Univ Nationalities, Sch Chem & Mat Sci, Minist Educ, Key Lab Catalysis & Energy Mat Chem, Wuhan 430074, Peoples R China; [Hu, Xiao-Qiang; Hou, Ye-Xing; Liu, Zi-Kui] South Cent Univ Nationalities, Sch Chem & Mat Sci, Hubei Key Lab Catalysis & Mat Sci, Wuhan 430074, Peoples R China; [Gao, Yang] Guangdong Univ Technol, Sch Chem Engn & Light Ind, Guangzhou 510006, Peoples R China in 2021, Cited 81. Computed Properties of C8H8O2. The Name is 3-Methylbenzoic acid. Through research, I have a further understanding and discovery of 99-04-7

A facile ruthenium-catalysed C-H/C-N bond activation and the subsequent annulation of readily available benzoic acids with in situ generated formaldimines are reported. The choice of solvent and base is critical for this reaction. This protocol allows the efficient synthesis of a wide range of biologically important isoindolinones in useful to excellent yields without the use of any external oxidants. The late-stage modification of bioactive acids such as adapalene, bexarotene and flufenamic acid demonstrated the synthetic utility of this methodology.

About 3-Methylbenzoic acid, If you have any questions, you can contact Hu, XQ; Hou, YX; Liu, ZK; Gao, Y or concate me.. Computed Properties of C8H8O2

Reference:
Isothiazole – Wikipedia,
,Isothiazole – ScienceDirect.com

Recently I am researching about CORRELATED MOLECULAR CALCULATIONS; INDEPENDENT CHEMICAL-SHIFTS; PI-ELECTRON DELOCALIZATION; GAUSSIAN-BASIS SETS; THEORETICAL CALCULATION; IONIZATION-POTENTIALS; OVERTONE SPECTROSCOPY; QUANTITATIVE CONCEPT; AB-INITIO; RESONANCE, Saw an article supported by the SERB from the Department of Science and Technology (DST) Government of India, New Delhi [EMR/2016/001090]; UGC, Government of IndiaUniversity Grants Commission, India; DST, Government of IndiaDepartment of Science & Technology (India); U.S. National Science FoundationNational Science Foundation (NSF) [CHE-1661604]; IITK. Published in AMER INST PHYSICS in MELVILLE ,Authors: Dey, S; Manogaran, D; Manogaran, S; Schaefer, HF. The CAS is 99-04-7. Through research, I have a further understanding and discovery of 3-Methylbenzoic acid. Formula: C8H8O2

Benzene and 23 monosubstituted and 32 disubstituted derivatives of benzene were optimized for minimum energy structures using the B3LYP/cc-pVTZ method. The force fields of all the compounds were evaluated at their optimized geometries using the same method and basis set. In order to understand the effect of substitution(s) on the aromaticity of benzene, the aromaticity index based on interaction coordinates (AIBIC) values were computed for each and the change from the benzene value was obtained. This difference, the substituent effect based on interaction coordinates (SEBIC), quantifies the effect of the substituent on the aromaticity of benzene ring satisfactorily. It is found that the AIBIC of disubstituted benzenes (XC6H4Y) could be predicted well by adding the respective SEBIC(C6H5X) and SEBIC(C6H5Y) values to the AIBIC of benzene. The projected force fields of the meta and para fragments of the monosubstituted benzenes when chosen properly contain the information about the directing influence of the substituent in terms of the electron density based on interaction coordinates (EDBIC). When the EDBIC(para) > EDBIC(meta) relative to benzene, the substituent is ortho-para directing, while when the reverse is true, it is meta directing. The effect of conformational changes on aromaticity has been studied using aminophenols and dihydroxybenzenes. The additivity rule and the EDBIC concept work adequately well in that the methods can have several useful practical applications that will benefit various areas of science. A good understanding of the substituent effects and the ability to predict them should add a new dimension to the applications of AIBIC.

Formula: C8H8O2. About 3-Methylbenzoic acid, If you have any questions, you can contact Dey, S; Manogaran, D; Manogaran, S; Schaefer, HF or concate me.

Reference:
Isothiazole – Wikipedia,
,Isothiazole – ScienceDirect.com

Product Details of 99-04-7. Mandal, A; Garai, B; Dana, S; Bera, R; Baidya, M in [Mandal, Anup; Garai, Bholanath; Dana, Suman; Bera, Ratnadeep; Baidya, Mahiuddin] Indian Inst Technol Madras, Dept Chem, Chennai 600036, Tamil Nadu, India published Cross-Dehydrogenative Coupling/Annulation of Arene Carboxylic Acids and Alkenes in Water with Ruthenium(II) Catalyst and Air in 2020.0, Cited 72.0. The Name is 3-Methylbenzoic acid. Through research, I have a further understanding and discovery of 99-04-7.

A cross-dehydrogenative coupling of arene carboxylic acids with olefins is reported with ruthenium(II) catalyst employing air and water as green oxidant and solvent, respectively. It offers a robust synthesis of valuable phthalide molecules. A one-pot sequential strategy is also disclosed to access Heck-type products that are apparently difficult to make directly from arene carboxylic acids.

About 3-Methylbenzoic acid, If you have any questions, you can contact Mandal, A; Garai, B; Dana, S; Bera, R; Baidya, M or concate me.. Product Details of 99-04-7

Reference:
Isothiazole – Wikipedia,
,Isothiazole – ScienceDirect.com

Safety of 3-Methylbenzoic acid. Zheng, XJ; Li, CS; Cui, MY; Song, ZW; Bai, XQ; Liang, CW; Wang, HY; Zhang, TY in [Zheng, Xian-Jing; Song, Ze-Wen; Bai, Xue-Qian; Liang, Cheng-Wu; Wang, Hui-Yan; Zhang, Tian-Yi] Jilin Med Univ, Jilin 132013, Jilin, Peoples R China; [Li, Chun-Shi; Cui, Ming-Yue] Third Peoples Hosp Dalian, Dalian 116000, Liaoning, Peoples R China; [Zheng, Xian-Jing; Song, Ze-Wen] Yanbian Univ, Dept Pharm, Yanji 133002, Jilin, Peoples R China published Synthesis, biological evaluation of benzothiazole derivatives bearing a 1,3,4-oxadiazole moiety as potential anti-oxidant and anti-inflammatory agents in 2020, Cited 26. The Name is 3-Methylbenzoic acid. Through research, I have a further understanding and discovery of 99-04-7.

Twenty benzothiazole derivatives bearing a 1,3,4-oxadiazole moiety were synthesized and evaluated for their anti-oxidant and anti-inflammatory activities. Among these compounds, 8h and 81 were appeared to have high radical scavenging efficacies as 0.05 +/- 0.02 and 0.07 +/- 0.03 mmol/L of IC50, values in ABTS(+center dot) bioassay, respectively. In anti-inflammatory tests, compound 8h displayed good activity with 57.35% inhibition after intraperitoneal administration, which was more potent than the reference drug (indomethacin). Molecular modeling studies were performed to investigate the binding mode of the representative compound 8h into COX-2 enzyme. In vitro enzyme study implied that compound 8h exerted its anti-inflammatory activity through COX-2 inhibition.

About 3-Methylbenzoic acid, If you have any questions, you can contact Zheng, XJ; Li, CS; Cui, MY; Song, ZW; Bai, XQ; Liang, CW; Wang, HY; Zhang, TY or concate me.. Safety of 3-Methylbenzoic acid

Reference:
Isothiazole – Wikipedia,
,Isothiazole – ScienceDirect.com

Category: isothiazole. In 2020 J AGR FOOD CHEM published article about CUL3-BASED E3 LIGASE; OXIDATIVE STRESS; THERAPEUTIC TARGET; PC12 CELLS; NEURODEGENERATIVE DISEASES; MITOCHONDRIAL DYSFUNCTION; KEAP1-NRF2-ARE PATHWAY; BIOLOGICAL EVALUATION; HYDROGEN-PEROXIDE; CANCER PREVENTION in [Song, Zi-Long; Bai, Feifei; Zhang, Baoxin; Fang, Jianguo] Lanzhou Univ, State Key Lab Appl Organ Chem, Lanzhou 730000, Peoples R China; [Song, Zi-Long; Bai, Feifei; Zhang, Baoxin; Fang, Jianguo] Lanzhou Univ, Coll Chem & Chem Engn, Lanzhou 730000, Peoples R China in 2020, Cited 70. The Name is 3-Methylbenzoic acid. Through research, I have a further understanding and discovery of 99-04-7.

Oxidative stress is implicated in the pathogenesis of a wide variety of neurodegenerative disorders, and accordingly, dietary supplement of exogenous antioxidants or/and upregulation of the endogenous antioxidant defense system are promising for therapeutic intervention or chemoprevention of neurodegenerative diseases. Nrf2, a master regulator of the cellular antioxidant machinery, cardinally participates in the transcription of cytoprotective genes against oxidative/electrophilic stresses. Herein, we report the synthesis of 59 structurally diverse dithiolethiones and evaluation of their neuroprotection against 6-hydroxydopamine- or H2O2 -induced oxidative damages in PC12 cells, a neuron-like rat pheochromocytoma cell line. Initial screening identified compounds 10 and 11 having low cytotoxicity but conferring remarkable protection on PC12 cells from oxidative-mediated damages. Further studies demonstrated that both compounds upregulated a battery of antioxidant genes as well as corresponding genes’ products. Significantly, silence of Nrf2 expression abolishes cytoprotection of 10 and 11, indicating targeting Nrf2 activation is pivotal for their cellular functions. Taken together, the two lead compounds discovered here with potent neuroprotective functions against oxidative stress via Nrf2 activation merit further development as therapeutic or chemopreventive candidates for neurodegenerative disorders.

Category: isothiazole. About 3-Methylbenzoic acid, If you have any questions, you can contact Song, ZL; Bai, FF; Zhang, BX; Fang, JG or concate me.

Reference:
Isothiazole – Wikipedia,
,Isothiazole – ScienceDirect.com

An article Synthesis of Triazolo- and Oxadiazolopiperazines by Gold(I)-Catalyzed Domino Cyclization: Application to the Design of a Mitogen Activated Protein (MAP) Kinase Inhibitor WOS:000456633000006 published article about CATALYZED INTRAMOLECULAR HYDROAMINATION; PATHWAY DEPENDENT MALIGNANCIES; POTENT SMOOTHENED ANTAGONIST; FUSED PIPERAZINE; INTERMOLECULAR HYDROAMINATION; NEUROKININ-3 RECEPTOR; UNACTIVATED ALKENES; RAPID ACCESS; DERIVATIVES; ALKYNES in [Yamamoto, Koki; Inuki, Shinsuke; Ohno, Hiroaki; Oishi, Shinya] Kyoto Univ, Grad Sch Pharmaceut Sci, Sakyo Ku, Kyoto 6068501, Japan; [Yoshikawa, Yasushi; Ohue, Masahito] Tokyo Inst Technol, Sch Comp, Dept Comp Sci, Meguro Ku, Tokyo 1528550, Japan in 2019, Cited 58. The Name is 3-Methylbenzoic acid. Through research, I have a further understanding and discovery of 99-04-7. SDS of cas: 99-04-7

An efficient method for the synthesis of [1,2,4]triazolo-[4,3-a]piperazine derivatives was established based on a gold(I)-catalyzed domino cyclization of an amidrazone substrate with a terminal alkyne. The amidoxime congeners were converted into [1,2,4]oxadiazolo[4,5-a]piperazine derivatives in the presence of a gold catalyst. The oxadiazolopiperazine is a promising scaffold for the design of novel inhibitors against p38 mitogen activated protein kinase (MAP kinase).

About 3-Methylbenzoic acid, If you have any questions, you can contact Yamamoto, K; Yoshikawa, Y; Ohue, M; Inuki, S; Ohno, H; Oishi, S or concate me.. SDS of cas: 99-04-7

Reference:
Isothiazole – Wikipedia,
,Isothiazole – ScienceDirect.com

An article Highly active bidentate N-heterocyclic carbene/ruthenium complexes performing dehydrogenative coupling of alcohols and hydroxides in open air WOS:000476609500015 published article about CARBOXYLIC-ACID SALTS; AEROBIC OXIDATION; CATALYTIC CONVERSION; SELECTIVE OXIDATION; WATER; METAL; ALDEHYDES; EFFICIENT; HYDROGEN; LIGANDS in [Wang, Zhi-Qin; Wang, Hua-Jing; Sang, Wei; Yuan, Ye; Chen, Cheng; Verpoort, Francis] Wuhan Univ Technol, State Key Lab Adv Technol Mat Synth & Proc, 122 Luoshi Rd, Wuhan 430070, Peoples R China; [Wang, Zhi-Qin; Sang, Wei] Wuhan Univ Technol, Sch Mat Sci & Engn, 122 Luoshi Rd, Wuhan 430070, Peoples R China; [Tang, Xiao-Sheng] Chongqing Univ, Minist Educ, Key Lab Optoelect Technol & Syst, Coll Optoelect Engn, Chongqing 400044, Peoples R China; [Yang, Zhao-Qi] Jiangnan Univ, Sch Pharmaceut Sci, Wuxi 214122, Jiangsu, Peoples R China; [Yu, Bao-Yi] Beijing Agr Univ, Minist Agr, Key Lab Urban Agr North China, Beinong Rd 7, Beijing 102206, Peoples R China; [Verpoort, Francis] Natl Res Tomsk Polytech Univ, Lenin Ave 30, Tomsk 634050, Russia; [Verpoort, Francis] Ghent Univ Global Campus, 119 Songdomunhwa Ro, Incheon 21985, South Korea in 2019, Cited 45. The Name is 3-Methylbenzoic acid. Through research, I have a further understanding and discovery of 99-04-7. Category: isothiazole

Eight bidentate NHC/Ru complexes, namely [Ru]-1-[Ru]-8, were designed and prepared. In particular, [Ru]-2 displayed extraordinary performance even in open air for the dehydrogenative coupling of alcohols and hydroxides. Notably, an unprecedentedly low catalyst loading of 250 ppm and the highest TON of 32 800 and TOF of 3200 until now were obtained.

Category: isothiazole. About 3-Methylbenzoic acid, If you have any questions, you can contact Wang, ZQ; Tang, XS; Yang, ZQ; Yu, BY; Wang, HJ; Sang, W; Yuan, Y; Chen, C; Verpoort, F or concate me.

Reference:
Isothiazole – Wikipedia,
,Isothiazole – ScienceDirect.com

An article Visible-Light-Induced Deoxygenation/Defluorination Protocol for Synthesis of gamma,gamma-Difluoroallylic Ketones WOS:000508468200076 published article about F BOND ACTIVATION; C-F; GEM-DIFLUOROALKENES; FLUORINE ELIMINATION; BIOLOGICAL-ACTIVITY; AMINO-ACIDS; DESIGN; TRIFLUOROMETHYLATION; DERIVATIVES; CYCLIZATION in [Guo, Yuan-Qiang; Wang, Ruiguo; Song, Hongjian; Liu, Yuxiu; Wang, Qingmin] Nankai Univ, Coll Chem, Res Inst Elementoorgan Chem, State Key Lab Elementoorgan Chem, Tianjin 300071, Peoples R China; [Wang, Qingmin] Collaborat Innovat Ctr Chem Sci & Engn Tianjin, Tianjin 300071, Peoples R China in 2020.0, Cited 54.0. Recommanded Product: 99-04-7. The Name is 3-Methylbenzoic acid. Through research, I have a further understanding and discovery of 99-04-7

Herein, we describe an efficient, practical photocatalytic deoxygenation/defluorination protocol for the synthesis of gamma,gamma-difluoroallylic ketones from commercially available aromatic carboxylic acids, triphenylphosphine, and alpha-trifluoromethyl alkenes. The protocol has good functional group tolerance and a broad substrate scope. Using this method, we accomplished the late-stage functionalization of several bioactive molecules.

Recommanded Product: 99-04-7. About 3-Methylbenzoic acid, If you have any questions, you can contact Guo, YQ; Wang, RG; Song, HJ; Liu, YX; Wang, QM or concate me.

Reference:
Isothiazole – Wikipedia,
,Isothiazole – ScienceDirect.com

I found the field of Biochemistry & Molecular Biology; Biophysics; Chemistry; Computer Science very interesting. Saw the article Correlation between molecular acidity (pK(a)) and vibrational spectroscopy published in 2019.0. Recommanded Product: 99-04-7, Reprint Addresses Kraka, E (corresponding author), Southern Methodist Univ, Dept Chem, Computat & Theoret Grp CATCO, 3215 Daniel Ave, Dallas, TX 75275 USA.. The CAS is 99-04-7. Through research, I have a further understanding and discovery of 3-Methylbenzoic acid

Molecular acidity is an important physicochemical property, which is often represented by the pK(a) value as the measure of acidity strength. However, the accurate calculation and prediction of pK(a) values is still an unsolved problem for computational chemistry. In this work, we present for the first time a direct correlation between pK(a) values and local vibrational frequencies for 15 different groups of compounds with various substituents. This correlation was derived from a quadratic function of two selected local vibrational frequencies as independent variables used to characterize electronic structure features influencing the molecular acidity. In total, 180 molecules were investigated with this correlation model. For each group of molecules, we found a strong correlation with root mean squared errors and mean absolute errors of less than 0.11 and 0.09 pK(a) units, respectively. The correlation between pK(a) and local vibrational modes, established in this work, can be generally applied to all compounds whose pK(a) values are dominated by electronic substituent effects. In this regard, the new correlation model constitutes a powerful link between the well-known Hammett equation and vibrational spectroscopy. Furthermore, it allows a quick prediction of the pK(a) values for new group members with different substituents.

Recommanded Product: 99-04-7. About 3-Methylbenzoic acid, If you have any questions, you can contact Verma, N; Tao, YW; Marcial, BL; Kraka, E or concate me.

Reference:
Isothiazole – Wikipedia,
,Isothiazole – ScienceDirect.com