Tag: 100-200

In 2017,Shintre, Suhas A.; Ramjugernath, Deresh; Singh, Parvesh; Mocktar, Chunderika; Koorbanally, Neil A. published 《Microwave synthesis, biological evaluation and docking studies of 2-substituted methyl 1-(4-fluorophenyl)-1H-benzimidazole-5-carboxylates》.Medicinal Chemistry Research published the findings.COA of Formula: C8H6FNO4 The information in the text is summarized as follows:

A library of 22 novel 2-substituted fluorinated benzimidazoles (5a-v) was synthesized under microwave conditions in yields of between 85-96% and tested for their antimicrobial and antioxidant activity. Two trioxygenated derivatives 5p and 5r had min. bactericidal concentration values ranging between 14.5-115.7 μM (5p) and 25.6-74.3 μM (5r) against S. aureus, E. coli, P. aeruginosa and K. pneumoniae. The benzimidazole 5e with a CF3 substituent had the best antifungal activity at 94.3 μM against C. albicans. Compounds 5p and 5r also showed good antioxidant activities of 386.6 and 306.7 μM resp., comparable to that of ascorbic acid. Docking studies of 5h and 5r into the active site of topoisomerase II DNA-gyrase indicated that interaction with the Mn2+ ion in the active site of the enzyme was crucial for antibacterial activity. The experimental process involved the reaction of Methyl 4-fluoro-3-nitrobenzoate(cas: 329-59-9COA of Formula: C8H6FNO4)

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.COA of Formula: C8H6FNO4

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

In 2016,Li, Dong-Dong; Wang, Zhi-Hui; Chen, Wei-Lin; Xie, Yi-Yue; You, Qi-Dong; Guo, Xiao-Ke published 《Structure-based design of ester compounds to inhibit MLL complex catalytic activity by targeting mixed lineage leukemia 1 (MLL1)-WDR5 interaction》.Bioorganic & Medicinal Chemistry published the findings.Recommanded Product: Methyl 4-fluoro-3-nitrobenzoate The information in the text is summarized as follows:

WDR5 is an essential protein for enzymic activity of MLL1. Targeting the protein-protein interaction (PPI) between MLL1 and WDR5 represents a new potential therapeutic strategy for MLL leukemia. Based on the structure of reported inhibitor WDR5-0103, a class of ester compounds were designed and synthesized to disturb MLL1-WDR5 PPI. These inhibitors efficiently inhibited the histone methyltransferase activity in vitro. Especially, WL-15 was one of the most potent inhibitors, blocking the interaction of MLL1-WDR5 with IC50 value of 26.4 nM in competitive binding assay and inhibiting the catalytic activity of MLL1 complex with IC50 value of 5.4 μM. Docking model indicated that ester compounds suitably occupied the central cavity of WDR5 protein and recapitulated the interactions of WDR5-0103 and the hydrophobic groups and key amino greatly increased the activity in blocking MLL1-WDR5 PPI.Methyl 4-fluoro-3-nitrobenzoate(cas: 329-59-9Recommanded Product: Methyl 4-fluoro-3-nitrobenzoate) 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.Recommanded Product: Methyl 4-fluoro-3-nitrobenzoateMethyl 4-fluoro-3-nitrobenzoate is used to prepare dimethyl 3-nitro-3′,4-oxydibenzoate by reacting with 3-hydroxy-benzoic acid methyl ester.

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

In 2016,Deng, Hongfeng; Zhou, Jingye; Sundersingh, Flora; Messer, Jeffrey A.; Somers, Donald O.; Ajakane, Myriam; Arico-Muendel, Christopher C.; Beljean, Arthur; Belyanskaya, Svetlana L.; Bingham, Ryan; Blazensky, Emily; Boullay, Anne-Benedicte; Boursier, Eric; Chai, Jing; Carter, Paul; Chung, Chun-Wa; Daugan, Alain; Ding, Yun; Herry, Kenny; Hobbs, Clare; Humphries, Eric; Kollmann, Christopher; Nguyen, Van Loc; Nicodeme, Edwige; Smith, Sarah E.; Dodic, Nerina; Ancellin, Nicolas published 《Discovery and Optimization of Potent, Selective, and in Vivo Efficacious 2-Aryl Benzimidazole BCATm Inhibitors》.ACS Medicinal Chemistry Letters published the findings.Computed Properties of C8H6FNO4 The information in the text is summarized as follows:

To identify BCATm inhibitors suitable for in vivo study, Encoded Library Technol. (ELT) was used to affinity screen a 117 million member benzimidazole based DNA encoded library, which identified an inhibitor series with both biochem. and cellular activities. Subsequent SAR studies led to the discovery of a highly potent and selective compound I with much improved PK properties. X-ray structure revealed that I binds to the active site of BACTm in a unique mode via multiple H-bond and van der Waals interactions. After oral administration, I raised mouse blood levels of all three branched chain amino acids as a consequence of BCATm inhibition. In the experimental materials used by the author, we found Methyl 4-fluoro-3-nitrobenzoate(cas: 329-59-9Computed Properties of C8H6FNO4)

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.Computed Properties of C8H6FNO4Methyl 4-fluoro-3-nitrobenzoate is used to prepare dimethyl 3-nitro-3′,4-oxydibenzoate by reacting with 3-hydroxy-benzoic acid methyl ester.

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

In 2014,Brink, Mikael; Dahlen, Anders; Olsson, Thomas; Polla, Magnus; Svensson, Tor published 《Design and synthesis of conformationally restricted inhibitors of active thrombin activatable fibrinolysis inhibitor (TAFIa)》.Bioorganic & Medicinal Chemistry published the findings.HPLC of Formula: 329-59-9 The information in the text is summarized as follows:

A series of 4,5,6,7-tetrahydro-1H-benzimidazole-5-carboxylic acid and 5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-7-carboxylic acid derivatives designed as inhibitors of TAFIa has been prepared via a common hydrogenation-alkylation sequence starting from the appropriate benzimidazole and imidazopyridine system. We present a successful design strategy using a conformational restriction approach resulting in potent and selective inhibitors of TAFIa. The X-ray structure of compound 5 in complex with a H333Y/H335Q double mutant TAFI indicate that the conformational restriction is responsible for the observed potency increase. In the experimental materials used by the author, we found Methyl 4-fluoro-3-nitrobenzoate(cas: 329-59-9HPLC of Formula: 329-59-9)

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.HPLC of Formula: 329-59-9Methyl 4-fluoro-3-nitrobenzoate is used to prepare dimethyl 3-nitro-3′,4-oxydibenzoate by reacting with 3-hydroxy-benzoic acid methyl ester.

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

In 2010,Lv, Zhiguo; Wang, Hengsheng; Li, Juan; Guo, Zhenmei published 《Hydroesterification of ethylene oxide catalyzed by 1-butyl-3-methylimidazolium cobalt tetracarbonyl ionic liquid》.Research on Chemical Intermediates published the findings.Recommanded Product: 6149-41-3 The information in the text is summarized as follows:

In this paper, functional ionic liquid 1-butyl-3-methylimidazolium cobalt tetracarbonyl [Bmim][Co(CO)4] is prepared in a metathesis reaction between [Bmim]Cl and KCo(CO)4. The structure of [Bmim]+ is illustrated by 1H NMR, while [Co(CO)4]- is confirmed by IR(νCO) spectrum. Me 3-hydroxypropionate(3-HPM), an intermediate to 1,3-propanediol (1,3-PDO), can be prepared in high yield by hydroesterification of ethylene oxide in the presence of a [Bmim][Co(CO)4] catalyst. Under a pressure of 3.7 MPa and at 75°, the yield of 3-HPM can reach 90.8% in 10 h. Even after the catalyst is recycled three times, a yield of more than 80% can be obtained. A possible reaction mechanism has also been proposed. In the experiment, the researchers used many compounds, for example, Methyl 3-hydroxypropanoate(cas: 6149-41-3Recommanded Product: 6149-41-3)

Methyl 3-hydroxypropanoate(cas: 6149-41-3) belongs to esters with low molecular weight are commonly used as fragrances and found in essential oils and pheromones. Their flexibility and low polarity is manifested in their physical properties; they tend to be less rigid (lower melting point) and more volatile (lower boiling point) than the corresponding amides. Recommanded Product: 6149-41-3

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

In 2004,Barroso, Santiago; Blay, Gonzalo; Cardona, Luz; Fernandez, Isabel; Garcia, Begona; Pedro, Jose R. published 《Highly Diastereoselective Arylation of (S)-Mandelic Acid Enolate: Enantioselective Synthesis of Substituted (R)-3-Hydroxy-3-phenyloxindoles and (R)-Benzylic Acids and Synthesis of Nitrobenzophenones》.Journal of Organic Chemistry published the findings.Formula: C8H6FNO4 The information in the text is summarized as follows:

An easy access to substituted (R)-3-hydroxy-3-phenyloxindoles, (R)-benzylic acids, and benzophenones is described. The reaction of the lithium enolate of the (2S,5S)-cis-1,3-dioxolan-4-one, derived from optically active (S)-mandelic acid and pivalaldehyde, with several o- and p-halonitrobenzenes proceeds readily to give the corresponding arylation products in good yields and diastereoselectivities. The reduction of the nitro group with Zn/HCl/EtOH in the o-nitro arylation products with concomitant intramol. aminolysis of the dioxolanone moiety leads directly to enantiomerically pure (R)-3-hydroxy-3-phenyloxindoles. On the other hand the basic hydrolysis of the dioxolanone moiety in all the arylation products (ortho and para) leads to enantiomerically pure substituted (R)-benzylic acids. The oxidative decarboxylation of these latter with oxygen as terminal oxidant in the presence of pivalaldehyde and the Co(III)-Me2opba complex as catalyst gives substituted nitrobenzophenones. In the experimental materials used by the author, we found Methyl 4-fluoro-3-nitrobenzoate(cas: 329-59-9Formula: C8H6FNO4)

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.Formula: C8H6FNO4Methyl 4-fluoro-3-nitrobenzoate is used to prepare dimethyl 3-nitro-3′,4-oxydibenzoate by reacting with 3-hydroxy-benzoic acid methyl ester.

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

In 2003,Lahue, Brian R.; Wan, Zhao-Kui; Snyder, John K. published 《Dienophilicity of Imidazole in Inverse Electron Demand Diels-Alder Reactions. 4. Intermolecular Reactions with 1,2,4-Triazines》.Journal of Organic Chemistry published the findings.SDS of cas: 16982-21-1 The information in the text is summarized as follows:

Intermol. inverse electron demand cycloadditions of 2-substituted imidazoles I (R1 = Me2N, MeS, Me2NCH:N, Me2NCMe:N) with various 1,2,4-triazines II (R2 = R3 = Ph, MeO2C, EtO2C; R2 = H, R3 = Ph, EtO2C) produced both imidazo[4,5-c]pyridines (3-deazapurines) III and pyrido[3,2-d]pyrimidin-4-ones (8-deazapteridines) IV. The product distribution was controlled by reactant substituents and influenced by reaction temperature A regioselective method for the preparation of 6-unsubstituted 1,2,4-triazines II (R2 = H) was also developed. By using this route to 8-deazapteridines, a new 8-deazafolate analog was prepared After reading the article, we found that the author used Ethyl 2-amino-2-thioxoacetate(cas: 16982-21-1SDS of cas: 16982-21-1)

Ethyl 2-amino-2-thioxoacetate(cas: 16982-21-1) belongs to anime. Examples of direct uses of amines and their salts are as corrosion inhibitors in boilers and in lubricating oils (morpholine), as antioxidants for rubber and roofing asphalt (diarylamines), as stabilizers for cellulose nitrate explosives (diphenylamine), as protectants against damage from gamma radiation (diarylamines), as developers in photography (aromatic diamines), as flotation agents in mining, as anticling and waterproofing agents for textiles, as fabric softeners, in paper coating, and for solubilizing herbicides.SDS of cas: 16982-21-1

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

The author of 《Synthesis of pyrrole-3-carboxylic acids》 were Rapoport, Henry; Willson, Clyde D.. And the article was published in Journal of Organic Chemistry in 1961. Application of 2818-08-8 The author mentioned the following in the article:

When 3-carbethoxy-4-methoxy-Δ3-pyrrolines were refluxed with alkali, elimination of the MeO group occurred and pyrrole-3-carboxylic acids were formed. 1,3-Dicarbethoxy-4-pyrrolidone (69 g.) left 3 hrs. at room temperature with excess CH2N2 in Et2O gave 60 g. 1,3-dicarbethoxy-4-methoxy-Δ3-pyrroline (I), m. 65-6°. Similar treatment of 9.7 g. 1,3-dicarbethoxy-2-methyl-4-pyrrolidone with CH2N2 gave 9.8 g. 1,3-dicarbethoxy-2-methyl-4-methoxy-Δ3-pyrrolidone (II), b1 123-5°. Likewise, 1,2,3-tricarbethoxy-4-pyrrolidone gave 1,2,3-tricarbethoxy-4-methoxy-Δ3-pyrroline (III). I (5 g.) in 60% aqueous MeOH treated at 60° with NaOH solution to pH 11 (after 9 hrs. 100 mole % of alkali had been used, and the pH remained constant after an addnl. 12 hrs.), the solution acidified, extracted with BuOH, and the residue treated with CH2N2 in Et2O 3 hrs. at room temperature gave 3.1 g. 1-carbethoxy-3-carbomethoxy-4-methoxy-Δ3-pyrroline, m. 90-3°. I (12.2 g.) and 50 g. Ba(OH)2.8H2O in 250 ml. H2O refluxed 4 hrs. gave 3 g. pyrrole-3-carboxylic acid (IV), m. 150-50.5°. IV with excess CH2N2 3 hrs. at room temperature gave 90% Me pyrrole-3-carboxylate, m. 86-7°. II (1 g.) and 5 g. Ba(OH)2.8H2O similarly treated gave 310 mg. 2-methylpyrrole-3-carboxylic acid, m. 178-9°; Me ester (95% yield) m. 67-8°. III (7 g.) and 30 g. Ba(OH)2.8H2O refluxed 4 hrs. in 100 ml. H2O and the product isolated as above gave 170 mg. pyrrole-2,3-dicarboxylic acid, m. 220° (decomposition); di-Me ester (36 mg. from 170 mg.) m. 69-71°. The ultraviolet and infrared absorption spectra were given for the above compounds After reading the article, we found that the author used Dimethyl 1H-pyrrole-2,3-dicarboxylate(cas: 2818-08-8Application of 2818-08-8)

Dimethyl 1H-pyrrole-2,3-dicarboxylate(cas: 2818-08-8) belongs to pyrroles. Pyrroles are components of more complex macrocycles, including the porphyrinogens and products derived therefrom, including porphyrins of heme, the chlorins, bacteriochlorins, and chlorophylls. Porphobilinogen, a trisubstituted pyrrole, is the biosynthetic precursor to many natural products such as heme.Application of 2818-08-8

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

The author of 《Pyrrolecarboxylic acids. XXI. Theoretical and experimental aspects of the reactivities of carboxypyrroles.》 were Del Re, Giuseppe; Scarpati, Rachele. And the article was published in Rend. Accad. Sci. Fis. Mat. in 1964. Electric Literature of C8H9NO4 The author mentioned the following in the article:

cf. CA 62, 5173e. The results of a theor. and exptl. study on the 9 pyrrolecarboxylic acids are presented. The theor. part presents complete data on charges, energies, and localization energies for nucleophilic, radicalic, and electrophilic reactions of pyrrole and its carboxy derivatives The exptl. part, designed to provide a systematic test of the reactivities of the compounds in question involves the electrophilic formylation, hydrolysis, and mild oxidation of the various pyrrolecarboxylic acid Me esters. Paper-chromatog. of the resulting acids gives accurate data concerning the position of substitution in the products and a rough estimation of the relative yields. The exptl. data are used to discuss the theor. charge distribution and localization energies. Localization energies appear to give the best predictions, although some discrepancies still exist which are discussed extensively. In the experimental materials used by the author, we found Dimethyl 1H-pyrrole-2,3-dicarboxylate(cas: 2818-08-8Electric Literature of C8H9NO4)

Dimethyl 1H-pyrrole-2,3-dicarboxylate(cas: 2818-08-8) belongs to pyrroles. Pyrroles are components of more complex macrocycles, including the porphyrinogens and products derived therefrom, including porphyrins of heme, the chlorins, bacteriochlorins, and chlorophylls. Porphobilinogen, a trisubstituted pyrrole, is the biosynthetic precursor to many natural products such as heme.Electric Literature of C8H9NO4

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

《Design, synthesis and SAR study of bridged tricyclic pyrimidinone carboxamides as HIV-1 integrase inhibitors》 was written by Patel, Manoj; Naidu, B. Narasimhulu; Dicker, Ira; Higley, Helen; Lin, Zeyu; Terry, Brian; Protack, Tricia; Krystal, Mark; Jenkins, Susan; Parker, Dawn; Panja, Chiradeep; Rampulla, Richard; Mathur, Arvind; Meanwell, Nicholas A.; Walker, Michael A.. Formula: C4H5ClO3This research focused ontricyclic pyrimidinone carboxamide preparation antiviral activity; Bridged tricyclic pyrimidinone; HIV; HIV Integrase; Integrase inhibitor; Strand transfer inhibitor. The article conveys some information:

The design, synthesis and structure-activity relationships associated with a series of bridged tricyclic pyrimidinone carboxamides I (R = (dimethylcarbamoyl)carbonyl, (dimethylcarbamoyl)methyl, [cyclopropyl(methyl)carbamoyl]carbonyl, etc.; R1 = H, 2-F, 3-CF3, 2-C(O)NHCH3, etc.) as potent inhibitors of HIV-1 integrase strand transfer are described. Structural modifications to these mols. were made in order to examine the effect on potency towards wild-type and clin.-relevant resistant viruses. The [3.2.2]-bridged tricyclic system I was identified as an advantageous chemotype, with representatives exhibiting excellent antiviral activity against both wild-type viruses and the G140S/Q148H resistant virus that arises in response to therapy with raltegravir and elvitegravir. After reading the article, we found that the author used Ethyl oxalyl monochloride(cas: 4755-77-5Formula: 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.Formula: C4H5ClO3

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