Category: 112-63-0

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

Song, Zhen; Zhou, Teng; Qi, Zhiwen; Sundmacher, Kai published the artcile< Computer-aided screening of deep eutectic solvent systems for the associative extraction of α-tocopherol from deodorizer distillate>, Application In Synthesis of 112-63-0, the main research area is tocopherol deodorizer distillate eutectic solvent system extraction.

This work presents a computer-aided framework for the screening of deep eutectic solvent (DES) systems by using the α-tocopherol extraction from methylated oil deodorizer distillates (MODD) as an example of practical relevance. Taking advantage of the differences in the hydrogen bond donating abilities of α-tocopherol and methyllinoleate (model compounds in MODD), the DES screening task is to select suitable components that can achieve the associative extraction of α-tocopherol by in situ DES formation at high selectivity against methyllinoleate. The COSMO-RS model is employed in the DES screening for two purposes: (1) The solid-liquid equilibrium between α-tocopherol and each candidate component are calculated to check the potential for DES formation and identify the existence of a proper liquid window. (2) The infinite dilution capacity and selectivity of different components for the α-tocopherol/methyllinoleate extraction are predicted to estimate their potential for the separation task. The components preselected by COSMO-RS evaluation are further examined regarding other phys. as well as environmental, health, and safety (EHS) properties.

Computer-Aided Chemical Engineering published new progress about Deep eutectic solvents. 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

Lesley, Scott A.; Patten, Phillip A.; Schultz, Peter G. published the artcile< A genetic approach to the generation of antibodies with enhanced catalytic activities>, COA of Formula: C19H34O2, the main research area is catalytic antibody recombinant hydrolase activity; mol cloning gene hydrolytic catalytic antibody; Escherichia hydrolytic catalytic antibody expression selection; genetic selection hydrolytic catalytic antibody.

A hydrolytic catalytic antibody, generated against a nitrophenyl phosphonate transition state analog, has been cloned and expressed in Escherichia coli for use as a model system to demonstrate the feasibility of using genetic selections to enhance catalytic activity. Conditions were found that permit the secretion of active recombinant antibody into the periplasm of a strain of E. coli deficient in the biotin biosynthetic genes (Δbio-gal). A number of substrates were synthesized that, upon hydrolysis by the antibody, yield free biotin, which is required for cell growth. The substrates and selections can be used to identify mutants of the antibody with altered activities. This approach should be generalizable to a wide number of hydrolytic reactions including the selective cleavage of peptide, polysaccharide, phosphodiester, and ester bonds.

Proceedings of the National Academy of Sciences of the United States of America published new progress about Animal gene Role: PRP (Properties). 112-63-0 belongs to class esters-buliding-blocks, and the molecular formula is C19H34O2, COA of Formula: C19H34O2.

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

Buchi, J.; Enezian, O.; Eichenberger, H.; Lieberherr, R. published the artcile< Synthesis and pharmacological action of some dialkylmalonic acid derivatives. Dialkylaminoethyl amides and esters of dialkylaminoethanols>, Quality Control of 112-63-0, the main research area is .

Heating 1 mol RR’C(CO2Et)2 in 150 mL. EtOH with 70 g. KOH in 150 mL. EtOH 2 h., evaporating the EtOH, ice-cooling, extracting with ether, HCl addition, and distillation give EtOCOCRR’CO2H (I) [R,R’, b.p., and yields (%)]: Me, Me, b0.5 93-5°, 87.5%; Et, Et, b0.4 92°, 50; Et, Pr, b0.15 118°, 72; Et, Bu, b2 133°, 96; and Pr, iso-Pr, b0.45 107°, 42.I and SOCl2 give EtOCOCRR’COCl(II): Me, Me, b1666°, 96; Et, Et, b20 93-5°, 96; Et, Pr, b15 107°, 93; Et, Bu, b20 123°, 86; and Pr, iso-Pr, b16 112°, 70. II (1 mol) in C6H6, 0.5 mol Na2CO3, and 1 mol R”R”’NCH2CH2NH2 give after heating and filtering RR’C(CO2Et)CONH(CH2)2 NR”R”’-(R, R’, R”, R”’, b.p., yield (%), and m.p. of HCl salt): Et, Et, Me, Me, b0.3 102-3°, 40, 105.5°; Me, Me, Et, Et, b0.35 108°, 80, 76-7°; Et, Et, Et, Et, b0.5 119°, 80, 104-5°; Et, Pr, Et, Et, b0.6 124°, 94, 39°; Et, Bu, Et, Et, b0.6 130°, 70; -; iso-Pr, Pr, Et, Et, b0.5 134°, 77, -. R”R”’NCH2CH2OH and II give RR’C(CO2Et)CO2(CH2)2NR”R”’: Et, Et, Me, Me, b0.2 112-14°, 49, 90.5°, Et, Et, Et, Et, b0.7 113.5°, 78-80, 105°; Et, Bu, Et, Et, b0.45 120°, 80, 93°; Et, Et, Bu, Bu, b0.4 130°, 83, -. The following Et2C(COR)2 derivatives are given (R, b.p., m.p., yield (%), and m.p. of di-HCl salt); NH(CH2)2NMe2, b0.2 159°, 32°, 48, 154°; NH(CH2)2NEt2, b0.7 174°, 47°, 88, 155°; O(CH2)2NEt2, b0.3 142°, -, 55, 162°. Pharmacol. data of these compounds are presented.

Helvetica Chimica Acta published new progress about 112-63-0. 112-63-0 belongs to class esters-buliding-blocks, and the molecular formula is C19H34O2, Quality Control of 112-63-0.

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

Liu, Dezhong; Li, Zhi; Li, Xiang; Chen, Xin; Li, Zhen; Yuan, Lixia; Huang, Yunhui published the artcile< Stable Room-Temperature Sodium-Sulfur Batteries in Ether-Based Electrolytes Enabled by the Fluoroethylene Carbonate Additive>, Synthetic Route of 112-63-0, the main research area is stable room temperature sodium sulfur battery ether electrolytes enabled; cathode−electrolyte interphase; electrolyte additive; room-temperature sodium−sulfur batteries; sulfurized polyacrylonitrile cathode; “solid−solid” conversion.

Because of its high energy d. and low cost, the room-temperature sodium-sulfur (RT Na-S) battery is a promising candidate to power the next-generation large-scale energy storage system. However, its practical utilization is hampered by the short life span owing to the severe shuttle effect, which originates from the “”solid-liquid-solid”” reaction mechanism of the sulfur cathode. In this work, fluoroethylene carbonate is proposed as an additive, and tetraethylene glycol di-Me ether is used as the base solvent. For the sulfurized polyacrylonitrile cathode, a robust F-containing cathode-electrolyte interphase (CEI) forms on the cathode surface during the initial discharging. The CEI prohibits the dissolution and diffusion of the soluble intermediate products, realizing a “”solid-solid”” reaction process. The RT Na-S cell exhibits a stable cycling performance: a capacity of 587 mA h g-1 is retained after 200 cycles at 0.2 A g-1 with nearly 100% Coulombic efficiency.

ACS Applied Materials & Interfaces published new progress about Battery cathodes. 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

Ayoola, A. A.; Alagbe, E. E.; Agboola, O.; Ayeni, O. A.; Adeyemi, G. A.; Nnabuko, D.; Niakinwa, T. A. published the artcile< A simplified design for biodiesel production>, Product Details of C19H34O2, the main research area is biodiesel design esterification production.

In this research work, a simple design for the production of 1kg biodiesel involving two stage esterification-transesterification process, with the use of waste soybean oil (WSO) and NaOH catalyst was considered. CHEMCAD 7.1.2 software was used for the design operation which revealed that four (4) pumps, four (4) heaters, two (2) mixers, one (1) drying equipment and two (2) reactors were involved. Also, the production process design revealed that 0.05 13kg/h of methanol and 0.1 800kg/h of 0.1M H2SO4 were required during the esterification process. While 0.6921kg/h of methanol, 0.9870kg/h of WSO as well as 0.1934kg/h of NaOH catalyst were needed for the transesterification process. The simplicity of the design and high purity level of the biodiesel produced adjudged the design operation good.

IOP Conference Series: Materials Science and Engineering published new progress about Biodiesel fuel. 112-63-0 belongs to class esters-buliding-blocks, and the molecular formula is C19H34O2, Product Details of C19H34O2.

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

Rotondo, Rossella; Oliva, Maria Antonietta; Arcella, Antonietta published the artcile< The Sesquiterpene Lactone Cynaropicrin Manifests Strong Cytotoxicity in Glioblastoma Cells U-87 MG by Induction of Oxidative Stress>, SDS of cas: 112-63-0, the main research area is Lactone Cynaropicrin Sesquiterpene Glioblastoma Cell Cytotoxicity Oxidative Stress; ROS; apoptosis; autophagy; cynaropicrin; oxidative stress; sesquiterpene lactone.

Cynaropicrin has shown a wide range of pharmacol. properties, such as antitumor action. Here, we showed the inhibitory effect of Cyn on human glioblastoma cell U-87 MG growth. According to the IC50 values, Cyn 4, 8 and 10 μM displayed a significant cytotoxicity, as confirmed by the cell count and MTT assay. Furthermore, Cyn completely abolished the ability of U-87 MG to form colonies and induced drastic morphol. changes. Interestingly, pretreatment with ROS scavenger N-acetylcysteine 3 mM reversed the cytotoxicity induced by Cyn 25 μM and preserved the cells by morphol. changes. Therefore, oxidative stress induction was evaluated at low 8- and high 25-μM concentrations in U-87 MG, as demonstrated by the quant. and qual. anal. of ROS. A prolonged increase in ROS generation under Cyn 25 μM exposure was followed by the loss of the mitochondrial membrane potential in treated U-87 MG cells. An acute treatment with Cyn 25 μM induced Cyt c release, as revealed by immunofluorescence staining and the activation of cell death pathways, apoptosis and autophagy. On the other hand, chronic treatment with Cyn 8 μM induced senescence, as revealed by the increase in SA-β-Gal activity. Moreover, at this concentration, Cyn led to ERK dephosphorylation accompanied by a relevant reduction of the NF-κB p65 subunit. Finally, the combined effect of TMZ and Cyn resulted in synergistic cytotoxicity, as evaluated by the Bliss additivity model. The strong cytotoxicity of Cyn was also confirmed on IDH1 mutant U-87 MG cells and patient-derived IDH wild-type glioblastoma cell lines NULU and ZAR. In conclusion, given the high toxicity at minimal concentrations, the high inhibition of tumor cell growth and synergy with the standard drug for glioblastoma TMZ, Cyn could be proposed as a potential adjuvant for the treatment of glioblastoma.

Biomedicines published new progress about Apoptosis. 112-63-0 belongs to class esters-buliding-blocks, and the molecular formula is C19H34O2, SDS of cas: 112-63-0.

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

Bartels, Bjoern; Cueni, Philipp; Muri, Dieter; Koerner, Matthias published the artcile< Development of a safe and scalable route towards a tau PET tracer precursor>, Recommanded Product: (9Z,12Z)-Methyl octadeca-9,12-dienoate, the main research area is diazacarbazole scalable preparation tau PET tracer precursor; Buchwald-Hartwig amination; CH activation; Diazacarbazole; Direct arylation; PET tracer; Stille coupling; Suzuki-Miyaura cross-coupling; Tau.

A scalable 5-step synthesis of the diazacarbazole derivative I used as tau PET tracer precursor is reported. Key features of this synthesis include a Buchwald-Hartwig amination, a Pd catalyzed C-H activation and a Suzuki-Miyaura cross-coupling.

Bioorganic & Medicinal Chemistry published new progress about Alzheimer disease. 112-63-0 belongs to class esters-buliding-blocks, and the molecular formula is C19H34O2, Recommanded Product: (9Z,12Z)-Methyl octadeca-9,12-dienoate.

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

Leivers, Anna L.; Tallant, Matthew; Shotwell, J. Brad; Dickerson, Scott; Leivers, Martin R.; McDonald, Octerloney B.; Gobel, Jeff; Creech, Katrina L.; Strum, Susan L.; Mathis, Amanda; Rogers, Sabrinia; Moore, Chris B.; Botyanszki, Janos published the artcile< Discovery of Selective Small Molecule Type III Phosphatidylinositol 4-Kinase Alpha (PI4KIIIα) Inhibitors as Anti Hepatitis C (HCV) Agents>, Electric Literature of 112-63-0, the main research area is arylaminosulfonylpyridinyl arylsulfonylaminopyridinyl aminoquinazolinone preparation PI4KIII alpha aminoquinoxaline aminonaphthyridine inhibitor; structure arylaminosulfonylpyridinyl arylsulfonylaminopyridinyl aminoquinazolinone inhibition PI4KIII alpha selectivity; inhibition hepatitis C virus replication arylaminosulfonylpyridinyl arylsulfonylaminopyridinyl aminoquinazolinone; toxicity nonracemic arylaminosulfonylpyridinyl aminoquinazolinone PI4KIII alpha inhibitor.

Arylaminosulfonylpyridinyl and arylsulfonylaminopyridinyl aminoquinazolinones such as I and related aminonaphthyridines and an aminoquinoxaline were prepared as inhibitors of the type III phosphatidylinositol-4-kinase α (PI4KIIIα), a lipid kinase that interacts with the HCV nonstructural 5A protein and enriches the HCV replication complex with phosphatidylinositol 4-phosphate, for use in the treatment of hepatitis C infection by inhibiting hepatitis C replication. The inhibition of PI4KIIIα by arylaminosulfonylpyridinyl and arylsulfonylamino aminoquinazolinones, arylsulfonylaminopyridinyl aminonaphthyridines, and an arylsulfonylaminopyridinyl aminoquinoxaline and their selectivities for PI4KIIIα over related phosphatidylinositol-3-kinase isoforms were determined The PI4KIIIα inhibition of I, its enantiomer, and the racemate were compared; the pharmacokinetics for I and its enantiomer were determined and toxicity was seen in rats given either one 50 mg/kg dose or multiple 40 mg/kg doses.

Journal of Medicinal Chemistry published new progress about Antiviral agents. 112-63-0 belongs to class esters-buliding-blocks, and the molecular formula is C19H34O2, Electric Literature of 112-63-0.

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

Zhang, Li; Jiao, Lei published the artcile< Pyridine-Catalyzed Radical Borylation of Aryl Halides>, Recommanded Product: (9Z,12Z)-Methyl octadeca-9,12-dienoate, the main research area is pyridine catalyzed radical borylation aryl halide diboron; aryl boronate preparation.

A pyridine-catalyzed transition-metal-free borylation reaction of haloarenes was developed based on the selective cross-coupling of an aryl radical and a pyridine-stabilized boryl radical. Arylboronates were produced from haloarenes under mild conditions. This borylation reaction features a broad substrate scope, operational simplicity, and gram-scale synthetic ability.

Journal of the American Chemical Society published new progress about Aryl halides Role: RCT (Reactant), RACT (Reactant or Reagent). 112-63-0 belongs to class esters-buliding-blocks, and the molecular formula is C19H34O2, Recommanded Product: (9Z,12Z)-Methyl octadeca-9,12-dienoate.

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