Month: October 2022

Strazzolini, Paolo; Giumanini, Angelo G.; Runcio, Antonio; Scuccato, Massimo published the artcile< Experiments on the Chaperon Effect on the Nitration of Aromatics>, Synthetic Route of 30095-98-8, the main research area is nitration alkylbenzene substituent effect.

A nitro group may be effectively delivered to the ortho position of alkylbenzenes, provided that a suitable chaperon function is located in α-position and a dilute solution of HNO3 in CH2Cl2 is used. The carbonyl function of an aldehyde or ketone is the best choice, but a carboxyl, alkoxycarbonyl, and amide group all work well. The ether function showed a less pronounced ortho orientation effect, whereas the hydroxyl group was too prone to oxidation Side reactions were minimal under the conditions employed. A para chaperon effect was seemingly at work in the CH2Cl2 nitration of benzenepropanenitrile. All the results were compared with the corresponding classical nitration in H2SO4.

Journal of Organic Chemistry published new progress about Nitration. 30095-98-8 belongs to class esters-buliding-blocks, and the molecular formula is C9H9NO4, Synthetic Route of 30095-98-8.

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

Bruns, Robert F.; Watson, Ian A. published the artcile< Rules for Identifying Potentially Reactive or Promiscuous Compounds>, Computed Properties of 112-63-0, the main research area is reactive promiscuous compound screening.

This article describes a set of 275 rules, developed over an 18-yr period, used to identify compounds that may interfere with biol. assays, allowing their removal from screening sets. Reasons for rejection include reactivity (e.g., acyl halides), interference with assay measurements (fluorescence, absorbance, quenching), activities that damage proteins (oxidizers, detergents), instability (e.g., latent aldehydes), and lack of druggability (e.g., compounds lacking both oxygen and nitrogen). The structural queries were profiled for frequency of occurrence in druglike and nondruglike compound sets and were extensively reviewed by a panel of experienced medicinal chemists. As a means of profiling the rules and as a filter in its own right, an index of biol. promiscuity was developed. The 584 gene targets with screening data at Lilly were assigned to 17 subfamilies, and the number of subfamilies at which a compound was active was used as a promiscuity index. For certain compounds, promiscuous activity disappeared after sample repurifn., indicating interference from occult contaminants. Because this type of interference is not amenable to substructure search, a “”nuisance list”” was developed to flag interfering compounds that passed the substructure rules.

Journal of Medicinal Chemistry published new progress about Acid halides Role: BSU (Biological Study, Unclassified), PRP (Properties), BIOL (Biological Study). 112-63-0 belongs to class esters-buliding-blocks, and the molecular formula is C19H34O2, Computed Properties of 112-63-0.

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

Cao, Ya-Fang; Li, Ling-Jun; Liu, Min; Xu, Hui; Dai, Hui-Xiong published the artcile< Palladium-Catalyzed, Copper(I)-Promoted Methoxycarbonylation of Arylboronic Acids with O-Methyl S-Aryl Thiocarbonates>, Application In Synthesis of 2557-13-3, the main research area is palladium catalyst copper methoxycarbonylation arylboronic acid Me aryl thiocarbonate.

Here, we report O-Me S-aryl thiocarbonates as a versatile esterification reagent for palladium-catalyzed methoxycarbonylation of arylboronic acid in the presence of copper(I) thiophene-2-carboxylate (CuTC). The reaction condition is mild, and a variety of substituents including sensitive -Cl, -Br, and free -NH2 could be tolerated. Further applications in the late-stage esterification of some pharmaceutical drugs demonstrate the broad utility of this method.

Journal of Organic Chemistry published new progress about Arylboronic acids Role: RCT (Reactant), RACT (Reactant or Reagent). 2557-13-3 belongs to class esters-buliding-blocks, and the molecular formula is C9H7F3O2, Application In Synthesis of 2557-13-3.

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

Zhu, Junwei; Su, Jun published the artcile< Alterations of the Gut Microbiome in Recurrent Malignant Gliomas Patients Received Bevacizumab and Temozolomide Combination Treatment and Temozolomide Monotherapy>, Synthetic Route of 112-63-0, the main research area is bevacizumab temozolomide gut microbiome alteration recurrent malignant glioma human; 16S rRNA gene; Bevacizumab; Gut microbiota; Recurrent malignant glioma; Temozolomide.

This case-control study explored compositions of gut microbiome in recurrent malignant gliomas patients who had received bevacizumab and Temozolomide combination treatment and Temozolomide monotherapy. We investigated gut microbiota communities in feces of 29 recurrent malignant gliomas patients received combination treatment with bevacizumab and Temozolomide (Group 1) and monotherapy with Temozolomide alone (Group 2). We took advantage of the high-throughput Illumina Miseq sequencing technol. by targeting the third and fourth hypervariable (V3-V4) regions of the 16S rRNA (rRNA) gene. We found that the structures and richness of the fecal microbiota in Group 1 were different from Group 2 with LEfSe anal. The fecal microbiota in both Group 1 and Group 2 were mainly composed by Firmicutes, Proteobacteria, Bacteroidetes and Actinobacteria. However, Group 1 patients had higher relative abundance of Firmicutes, Bacteroidetes, Actinobacteria and lower relative abundance of Bacteroidetes and Cyanobacteria in their fecal microbiota than that in Group 2 patients. To evaluate bevacizumab involved post-treatment state of the fecal microbiota profile, we used random forest predictive model and ensembled decision trees with an AUC of 0.54. This study confirmed that the gut microbiota was different in recurrent malignant gliomas patients received the combination therapy of bevacizumab and Temozolomide compared with Temozolomide monotherapy. Our discover can help better understand the influence of bevacizumab related treatment on recurrent malignant gliomas patients. Therefore, this finding may also support the potentially therapeutic options for recurrent malignant gliomas patients such as fecal microbiota transplant.

Indian Journal of Microbiology published new progress about 16S rRNA Role: BSU (Biological Study, Unclassified), BIOL (Biological Study). 112-63-0 belongs to class esters-buliding-blocks, and the molecular formula is C19H34O2, Synthetic Route of 112-63-0.

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

Mishra, Ananta Kumar; Valodkar, Mayur C.; Vaishnav, Pujan B. published the artcile< Preparation of complex polyol ester base oil for lubricant from cyclohexane oxidation waste water>, Application In Synthesis of 112-63-0, the main research area is polyol ester base oil cyclohexane oxidation waste water.

Oxidation of cyclohexane in air produces cyclohexanone and cyclohexanol in cyclopol-bis process along with waste water stream containing valuable carboxylic acids. Process is devised in this manuscript to prepare complex polyol ester base oil by utilizing the waste water. The waste water stream from the cyclohexane oxidation process of Gujarat state fertilizers and chems. ltd. has been vacuum distilled with a vacuum of 700 mmHg to remove water followed by filtration to sep. the solid and liquid fractions. The liquid fraction is reacted with diethylene glycol to synthesize complex polyol ester base oil for lubricant. The base oil so obtained has a kinematic viscosity of 113 cSt at 40°C, pour point of -33°C and viscosity index of 109.

Indian Journal of Chemical Technology published new progress about Acidity. 112-63-0 belongs to class esters-buliding-blocks, and the molecular formula is C19H34O2, Application In Synthesis of 112-63-0.

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

Tresadern, Gary; Velter, Ingrid; Trabanco, Andres A.; Van den Keybus, Frans; Macdonald, Gregor J.; Somers, Marijke V. F.; Vanhoof, Greet; Leonard, Philip M.; Lamers, Marieke B. A. C.; Van Roosbroeck, Yves E. M.; Buijnsters, Peter J. J. A. published the artcile< [1,2,4]Triazolo[1,5-a]pyrimidine Phosphodiesterase 2A Inhibitors: Structure and Free-Energy Perturbation-Guided Exploration>, Formula: C8H9NO2, the main research area is triazolopyrimidine preparation selective PDE2A inhibitor; structure triazolopyrimidine inhibition phosphodiesterase selectivity; pharmacokinetics CYP inhibition BBB permeability triazolopyrimidine; free energy perturbation optimization triazolopyrimidine substituent phosphodiesterase inhibitor; crystal structure triazolopyrimidine complex phosphodiesterase 2A.

We describe the hit-to-lead exploration of a [1,2,4]triazolo[1,5-a]pyrimidine phosphodiesterase 2A (PDE2A) inhibitor arising from high-throughput screening. X-ray crystallog. enabled structure-guided design, leading to the identification of preferred substructural components. Further rounds of optimization used relative binding free-energy calculations to prioritize different substituents from the large accessible chem. space. The free-energy perturbation (FEP) calculations were performed for 265 putative PDE2A inhibitors, and 100 compounds were synthesized representing a relatively large prospective application providing unexpectedly active mols. with IC50’s from 2340 to 0.89 nM. Lead compound 46 originating from the FEP calculations showed PDE2A inhibition IC50 of 1.3 ± 0.39 nM, ~100-fold selectivity vs. other PDE enzymes, clean cytochrome P 450 profile, in vivo target occupancy, and promise for further lead optimization.

Journal of Medicinal Chemistry published new progress about Biological permeation. 33402-75-4 belongs to class esters-buliding-blocks, and the molecular formula is C8H9NO2, Formula: C8H9NO2.

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

Eilbracht, Peter; Acker, Michael; Haedrich, Ines published the artcile< Hydrocarbonylating cyclization of dienes. 4. Regio- and stereochemistry of the cobalt- and rhodium-catalyzed synthesis of substituted cyclopentanones>, Computed Properties of 112-63-0, the main research area is hydrocarbonylation cyclization diene regiochem stereochem; cyclopentanone; rhodium cobalt catalyst hydrocarbonylation cyclization.

Carbonylation-cyclization of 1,4-dienes was studied with a number of catalysts under a variety of conditions; in some cases kinetic control allowed formation of thermodn. unfavored stereoisomers. E.g., 1,1-divinylcyclohexane with CO-H-RCo(CO)2 (R = cyclopentadiene) gave spiro ketone I and 4-MeC6H4CMe(CH:CH2)2 with, e.g., [RhCl(COD)]2-CO-H2O-MeOH gave 85% 4:1 cyclopentanones II and III.

Chemische Berichte published new progress about Alkadienes Role: RCT (Reactant), RACT (Reactant or Reagent). 112-63-0 belongs to class esters-buliding-blocks, and the molecular formula is C19H34O2, Computed Properties of 112-63-0.

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

Walker, James published the artcile< Contributions from the Chemical Laboratory of the University of Edinburgh. Number VII. The dissociation constants of organic acids>, Name: (9Z,12Z)-Methyl octadeca-9,12-dienoate, the main research area is .

The dissociation constants of organic acids were estimated at constant temperatures of 25° using Edinburgh water for electrolytic purposes. Results showed that pimelic acid has a dissociation constant of 0.00342, while its alkyl derivatives, ωω’-dimethylpimelic acid, ωω’-diethylpimelic acid, ωω’-dipropylpimelic acid, ωω’-diisopropylpimelic acid, and ωω’-dibenzylpimelic acid, have dissociation constants of 0.00339, 0.00345, 0.0032, 0.0032, and 0.0048, respectively. Dimethylpentanetetracarboxylic acid, diethylpentanetetracarboxylic acid, tetramethylenemonocarboxylic acid, and α-tetramethylenedicarboxylic acid have dissociation constants of 0.37, 2.1, 0.00182, and 0.0833, respectively. The dissociation constants of tribasic acids and the alkyl hydrogen salts of bibasic acids were also calculated.

Journal of the Chemical Society, Transactions published new progress about Dissociation constant. 112-63-0 belongs to class esters-buliding-blocks, and the molecular formula is C19H34O2, Name: (9Z,12Z)-Methyl octadeca-9,12-dienoate.

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

Lu, Qing published the artcile< Identifying molecular structural features by pattern recognition methods>, Name: (9Z,12Z)-Methyl octadeca-9,12-dienoate, the main research area is identifying mol structural feature pattern recognition method.

Identification of mol. structural features is a central part of computational chem. It would be beneficial if pattern recognition techniques could be incorporated to facilitate the identification. Currently, the quantification of the structural dissimilarity is mainly carried out by root-mean-square-deviation (RMSD) calculations such as in mol. dynamics simulations. However, the RMSD calculation underperforms for large mols., showing the so-called “”curse of dimensionality”” problem. Also, it requires consistent ordering of atoms in two comparing structures, which needs nontrivial effort to fulfill. In this work, we propose to take advantage of the point cloud recognition using convex hulls as the basis to recognize mol. structural features. Two advantages of the method can be highlighted. First, the dimension of the input data structure is largely reduced from the number of atoms of mols. to the number of atoms of convex hulls. Therefore, the dimensionality curse problem is avoided, and the atom ordering process is saved. Second, the construction of convex hulls can be used to define new mol. descriptors, such as the contact area of mol. interactions. These new mol. descriptors have different properties from existing ones, therefore they are expected to exhibit different behaviors for certain machine learning studies. Several illustrative applications have been carried out, which provide promising results for structure-activity studies.

RSC Advances published new progress about Adsorption energy. 112-63-0 belongs to class esters-buliding-blocks, and the molecular formula is C19H34O2, Name: (9Z,12Z)-Methyl octadeca-9,12-dienoate.

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

Almeida, Leandro D.; Rocha, Ana Luiza A.; Rodrigues, Thenner S.; Robles-Azocar, Patricia A. published the artcile< Highly selective hydrogenation of levulinic acid catalyzed by Ru on TiO2-SiO2 hybrid support>, Application In Synthesis of 112-63-0, the main research area is levulinate hydrogenation ruthenium titania silica hybrid catalyst.

Levulinic acid is an important mol. of biomass and the gamma-valerolactone (GVL) is one of the most promising compound from levulinic acid. We have developed an efficient catalyst for the catalytic conversion of LA into GVL, ruthenium based catalyst in silica, titania and a silica-titania hybrid support The prepared catalysts were characterized by TEM, XRD, TPR and nitrogen adsorption anal. The results have shown higher catalytic activity of Ru/TiO2-SiO2 than Ru/TiO2 either Ru/SiO2. Herein, we report that yields higher than 90% were obtained for gamma-valerolactone from levulinic acid hydrogenation catalyzed by Ru/TiO2-SiO2 at 100°C and 20 atm of hydrogen without additives.

Catalysis Today published new progress about Hydrogenation catalysts. 112-63-0 belongs to class esters-buliding-blocks, and the molecular formula is C19H34O2, Application In Synthesis of 112-63-0.

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