Month: November 2022

Huang, Lang; Lu, Tao; Xu, Gaojie; Zhang, Xiaohu; Jiang, Zhaoxuan; Zhang, Zengqi; Wang, Yantao; Han, Pengxian; Cui, Guanglei; Chen, Liquan published the artcile< Thermal runaway routes of large-format lithium-sulfur pouch cell batteries>, Application In Synthesis of 112-63-0, the main research area is thermal runaway lithium sulfur pouch cell battery.

Lithium-sulfur (Li-S) batteries emerge as one of the most attractive energy storage systems due to their ultra-high theor. energy densities, but the pace of their thermal safety assessment is obviously lagging behind. Herein, by investigating the thermal runaway behavior of Li-S pouch cells from the materials level, we unprecedentedly revealed that the thermal runaway route starts from cathode-induced reactions and then gets accelerated by reactions from the anode. Besides, the solvent vaporization is verified to dominate pressure building up during thermal runaway. Moreover, Li-S batteries employing varied electrolytes with different thermal stabilities, even inorganic all solid-state electrolytes, all undergo rapid thermal runaway at a narrow temperature range due to the intrinsic thermal features of the sulfur cathode and Li metal anode sublimating, melting, and cross-reacting at high temperatures The in-depth depicted thermal runaway routes will deliver great inspiration for mitigating the safety issues of next generation batteries.

Joule published new progress about Battery cathodes. 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

Baltus, Christine B.; Jorda, Radek; Marot, Christophe; Berka, Karel; Bazgier, Vaclav; Krystof, Vladimir; Prie, Gildas; Viaud-Massuard, Marie-Claude published the artcile< Synthesis, biological evaluation and molecular modeling of a novel series of 7-azaindole based tri-heterocyclic compounds as potent CDK2/Cyclin E inhibitors>, Safety of (9Z,12Z)-Methyl octadeca-9,12-dienoate, the main research area is azaindole triazole preparation CDK2 inhibitor anticancer activity mol modeling; 1,4-Triazole; 1,5-Triazole; 1H-pyrrolo[2,3-b]pyridine; 3D-QSAR CoMFA; Anti-tumor agent; Cyclin-dependent kinase 2; Kinase inhibitors; [3+2] cycloaddition.

From four mols., inspired by the structural features of fascaplysin, with an interesting potential to inhibit cyclin-dependent kinases (CDKs), we designed a new series of tri-heterocyclic derivatives based on 1H-pyrrolo[2,3-b]pyridine (7-azaindole) and triazole heterocycles. Using a Huisgen type [3 + 2] cycloaddition as the convergent key step, 24 derivatives were synthesized and their biol. activities were evaluated. Comparative mol. field anal. (CoMFA), based on three-dimensional quant. structure-activity relationship (3D-QSAR) studies, was conducted on a series of 30 compounds from the literature with high to low known inhibitory activity towards CDK2/cyclin E and was validated by a test set of 5 compounds giving satisfactory predictive r2 value of 0.92. Remarkably, it also gave a good prediction of pIC50 for our tri-heterocyclic series which reinforce the validation of this model for the pIC50 prediction of external set compounds The most promising compound, I, showed a micro-molar range inhibitory activity against CDK2/cyclin E and also an antiproliferative and proapoptotic activity against a panel of cancer cell lines.

European Journal of Medicinal Chemistry published new progress about Antitumor agents. 112-63-0 belongs to class esters-buliding-blocks, and the molecular formula is C19H34O2, Safety of (9Z,12Z)-Methyl octadeca-9,12-dienoate.

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

Ahmed Fouad, Manar; Ferretti, Francesco; Formenti, Dario; Milani, Fabio; Ragaini, Fabio published the artcile< Synthesis of Indoles by Reductive Cyclization of Nitro Compounds Using Formate Esters as CO Surrogates>, Quality Control of 30095-98-8, the main research area is indole preparation; nitrostyrene formate ester reductive cyclization palladium ruthenium catalyst.

Alkyl and aryl formate esters were evaluated as CO sources in the Pd- and Pd/Ru-catalyzed reductive cyclization of 2-nitrostyrenes to give indoles. Whereas the use of alkyl formates requires the presence of a ruthenium catalyst such as Ru3(CO)12, the reaction with Ph formate can be performed by using a Pd/phenanthroline complex alone. Ph formate was found to be the most effective CO source and the desired products were obtained in excellent yields, often higher than those previously reported using pressurized CO. The reaction tolerates many functional groups, including sensitive ones like a free aldehydic group or a pendant pyrrole. Detailed experiments and kinetic studies allow to conclude that the activation of Ph formate is base-catalyzed and that the metal doesn’t play a role in the decarbonylation step. The reactions can be performed in a single thick-walled glass tube with as little as 0.2 mol-% palladium catalyst and even on a 2 g scale. The same protocol can be extended to other nitro compounds, affording different heterocycles.

European Journal of Organic Chemistry published new progress about Alkenes, nitro Role: RCT (Reactant), SPN (Synthetic Preparation), RACT (Reactant or Reagent), PREP (Preparation). 30095-98-8 belongs to class esters-buliding-blocks, and the molecular formula is C9H9NO4, Quality Control of 30095-98-8.

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

Bergmann, Ernest; Weizmann, Anna published the artcile< Dipole moment and molcular structure. XVIII. The dipole moments of substituted α-methylstyrenes>, COA of Formula: C19H34O2, the main research area is .

The deviations observed are believed to be due to an inductive effect. Values of μ were determined as follows: o,α-Dimethylstyrene 0.8, α-naphthylmethylethylene 0, o-methoxy-α-methylstyrene 1.48, o-F analog (I) 1.54, o-Br analog (II) 1.87, o-I analog (III) 1.48, m-MeO analog 1.65, m-Cl analog (IV) 1.89, p-MeO analog 1.39, p-Br analog (V) 1.45. o-Fluorophenyl-dimethylcarbinol (VI), b20 102-4°; heating with Ac2O for 8 hrs. gives I, b28 62°, nD30 1.5009. Br analog of VI, b1 87-93°; II, b0.9 55-65°, nD27 1.5530. o-I analog of VI, b0.9 108-10°; III, b0.9 65-70°, nD26 1.5955. m-Cl analog of VI, b18 124-6°; IV, b26 105-8°. V, b1.8 58-60°, nD27 1.5778.

Transactions of the Faraday Society published new progress about 112-63-0. 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

Woodfield, Peter A.; Zhu, Yicheng; Pei, Yiwen; Roth, Peter J. published the artcile< Hydrophobically Modified Sulfobetaine Copolymers with Tunable Aqueous UCST through Postpolymerization Modification of Poly(pentafluorophenyl acrylate)>, SDS of cas: 71195-85-2, the main research area is hydrophobic pendant sulfobetaine copolymer postpolymn modification aqueous solution UCST.

Polysulfobetaines, polymers carrying highly polar zwitterionic side chains, present a promising research field by virtue of their antifouling properties, hemocompatibility, and stimulus-responsive behavior. However, limited synthetic approaches exist to produce sulfobetaine copolymers comprising hydrophobic components. Postpolymn. modification of an activated ester precursor, poly-(pentafluorophenyl acrylate), employing a zwitterionic amine, 3-((3-aminopropyl)-dimethylammonio)-propane-1-sulfonate, ADPS, is presented as a novel, 1-step synthetic concept toward sulfobetaine (co)-polymers. Modifications were performed in homogeneous solution using propylene carbonate as solvent with mixtures of ADPS and pentylamine, benzylamine, and dodecylamine producing well-defined statistical acrylamido sulfobetaine copolymers containing hydrophobic pentyl, benzyl, or dodecylacrylamide comonomers with well-controllable molar composition as evidenced by NMR and FTIR spectroscopy and size exclusion chromatog. This synthetic strategy was exploited to study, for the first time, the influence of hydrophobic modification on the upper critical solution temperature (UCST) of sulfobetaine copolymers in aqueous solution Surprisingly, incorporation of pentyl groups increases solubility over a wide composition range, whereas benzyl groups decreased solubility, an effect attributed to different entropic and enthalpic contributions of both functional groups. While UCST transitions of polysulfobetaines are typically limited to higher molar mass samples, incorporation of 0-65 mol.% of benzyl groups into copolymers with molar masses 25.5-34.5 kg/mol enabled sharp, reversible transitions 6-82° in solutions containing ≤76 mM NaCl, as observed by optical transmittance and dynamic light scattering. Both synthesis and systematic UCST increase of sulfobetaine copolymers presented here are expected to expand the scope and applicability of these smart materials.

Macromolecules (Washington, DC, United States) published new progress about Cloud point. 71195-85-2 belongs to class esters-buliding-blocks, and the molecular formula is C9H3F5O2, SDS of cas: 71195-85-2.

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

Guerfi, Meriem; Berredjem, Malika; Bahadi, Rania; Djouad, Seif-Eddine; Bouzina, Abdeslem; Aissaoui, Mohamed published the artcile< An efficient synthesis, characterization, DFT study and molecular docking of novel sulfonylcycloureas>, Formula: C8H18ClNO2, the main research area is sulfonylcyclourea preparation DFT mol docking; sulfonamide ethyl bis chloroethyl carbamate cyclization.

Sulfonylcycloureas derivatives I (R = H, i-Bu, Bn, etc.) are novel heterocyclic compounds synthesized by condensation reaction of several sulfonamides derived from aminoesters with Et bis(2-chloroethyl)carbamate. Series of these desired products are obtained from good to excellent yields within 3-4 h in all cases. Mol. docking are used to study the anticancer activity of the most active compounds Mol. docking of the mol.s into the AKR1C1 crystal structure reveals the key interactions with the active site. The theor. calculations for the compounds I were performed using DFT/B3LYP/6-31 G (d,p) method. The optimized structural parameters, Frontier MOs (FMO’s) and global reactivity descriptors were determined The dipole moment (μ), polarizability (α) and first order hyperpolarizability (β) values of the title compound have been computed at the same level of theory on the finite field approach.

Journal of Molecular Structure published new progress about Amino acid esters Role: RCT (Reactant), SPN (Synthetic Preparation), RACT (Reactant or Reagent), PREP (Preparation). 2743-40-0 belongs to class esters-buliding-blocks, and the molecular formula is C8H18ClNO2, Formula: C8H18ClNO2.

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

Schlienger, Nathalie; Lefebvre, Isabelle; Aubertin, Anne-Marie; Peyrottes, Suzanne; Perigaud, Christian published the artcile< Mononucleoside phosphorodithiolates as mononucleotide prodrugs>, Product Details of C19H34O2, the main research area is HIV1 replication inhibition antiviral mononucleoside phosphorodithiolate; Antiviral; Mononucleotide; Phosphorus; Prodrug.

The synthesis and in vitro anti-HIV activity of a novel series of pronucleotides are reported. These prodrugs were characterized by a phosphorodithiolate structure, incorporating two O-pivaloyl-2-oxyethyl substituents as biolabile phosphate protections. The compounds were obtained following an original one-pot three-step procedure, involving the formation of a phosphorodithioite intermediate which is in situ oxidized. In vitro, comparative anti-HIV evaluations demonstrate that such original prodrugs are able to allow the efficient intracellular release of the corresponding 5′-mononucleotide. The pronucleotide of 2′,3′-dideoxyadenosine (ddA) 3 exhibited a very potent antiretroviral effect with 50% effective concentration (EC50) values in nanomolar concentration range in various cell lines. In primary monocytes/macrophages, this derivative was 500 times more potent in inhibiting HIV replication (EC50 0.23 pM) than ddA and the selectivity index of the prodrug is fifty times higher than the one of the parent nucleoside.

European Journal of Medicinal Chemistry published new progress about Anti-HIV agents. 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

Yebra, Mayra; Bhargava, Shruti; Kumar, Avi; Burgoyne, Adam M.; Tang, Chih-Min; Yoon, Hyunho; Banerjee, Sudeep; Aguilera, Joseph; Cordes, Thekla; Sheth, Vipul; Noh, Sangkyu; Ustoy, Rowan; Li, Sam; Advani, Sunil J.; Corless, Christopher L.; Heinrich, Michael C.; Kurzrock, Razelle; Lippman, Scott M.; Fanta, Paul T.; Harismendy, Olivier; Metallo, Christian; Sicklick, Jason K. published the artcile< Establishment of patient-derived succinate dehydrogenase-deficient gastrointestinal stromal tumor models for predicting therapeutic response>, Product Details of C19H34O2, the main research area is temozolomide anticancer succinate dehydrogenase gastrointestinal stromal tumor.

Gastrointestinal stromal tumor (GIST) is the most common sarcoma of the gastrointestinal tract, with mutant succinate dehydrogenase (SDH) subunits (A-D) comprising less than 7.5% (i.e., 150-200/yr) of new cases annually in the United States. Contrary to GISTs harboring KIT or PDGFRA mutations, SDH-mutant GISTs affect adolescents/young adults, often metastasize, and are frequently resistant to tyrosine kinase inhibitors (TKI). Lack of human models for any SDH-mutant tumors, including GIST, has limited mol. characterization and drug discovery. Exptl. Design: We describe methods for establishing novel patient-derived SDH-mutant (mSDH) GIST models and interrogated the efficacy of temozolomide on these tumor models in vitro and in clin. trials of patients with mSDH GIST. Mol. and metabolic characterization of our patient-derived mSDH GIST models revealed that these models recapitulate the transcriptional and metabolic hallmarks of parent tumors and SDH deficiency. We further demonstrate that temozolomide elicits DNA damage and apoptosis in our mSDH GIST models. Translating our in vitro discovery to the clinic, a cohort of patients with SDH-mutant GIST treated with temozolomide (n = 5) demonstrated a 40% objective response rate and 100% disease control rate, suggesting that temozolomide represents a promising therapy for this subset of GIST. We report the first methods to establish patient-derived mSDH tumor models, which can be readily employed for understanding patient-specific tumor biol. and treatment strategies. We also demonstrate that temozolomide is effective in patients with mSDH GIST who are refractory to existing chemotherapeutic drugs (namely, TKIs) in clinic for GISTs, bringing a promising treatment option for these patients to clinic.

Clinical Cancer Research published new progress about Animal gene Role: BSU (Biological Study, Unclassified), PRP (Properties), BIOL (Biological Study) (SDH). 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

Van Driessche, Alexandra; Kocere, Agnese; Everaert, Hannelien; Nuhn, Lutz; Van Herck, Simon; Griffiths, Gareth; Fenaroli, Federico; De Geest, Bruno G. published the artcile< pH-Sensitive Hydrazone-Linked Doxorubicin Nanogels via Polymeric-Activated Ester Scaffolds: Synthesis, Assembly, and In Vitro and In Vivo Evaluation in Tumor-Bearing Zebrafish>, Formula: C9H3F5O2, the main research area is doxorubicin nanogel antitumor hydrazone tumor.

Nanoparticle conjugation is a powerful method to reduce the side effects of anticancer agents such as doxorubicin by altering the pharmacokinetic profile of the drug. Nanoparticles can prolong the circulation time and could also promote enhanced accumulation in tumors, either passively via the enhanced permeability and retention effect or actively when decorated with targeting motifs. For the particular case of doxorubicin, the hydrazone-based conjugation chem. is popular but commonly involves laborious chem. transformation steps. Here, we report on a straightforward route for the synthesis of hydrazone-based doxorubicin-polymer conjugates starting from a polymeric-activated ester scaffold onto which doxorubicin-reactive hydrazide moieties are introduced by simple treatment with hydrazine. Using block copolymers composed of a hydrophobic reactive ester block, we demonstrate a simple route to assemble core-crosslinked doxorubicin-loaded nanoparticles. The latter largely retain their bioactivity in vitro. In a zebrafish embryo “”premurine”” in vivo model, we demonstrate a drastic reduction in the systemic toxicity of doxorubicin upon nanoparticle conjugation and also demonstrate enhanced tumor accumulation and tumor growth reduction

Chemistry of Materials published new progress about Antitumor agents. 71195-85-2 belongs to class esters-buliding-blocks, and the molecular formula is C9H3F5O2, Formula: C9H3F5O2.

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

Ahmed, Farjad; Al-Mutairi, Eiman H.; Avery, Kathryn L.; Cullis, Paul M.; Primrose, William U.; Roberts, Gordon C. K.; Willis, Christine L. published the artcile< An unusual matrix of stereocomplementarity in the hydroxylation of monohydroxy fatty acids catalysed by cytochrome P450 from Bacillus megaterium with potential application in biotransformations>, SDS of cas: 73349-07-2, the main research area is cytochrome P450 hydroxymyristate hydroxylase Bacillus stereochem.

Cytochrome P450 from Bacillus megaterium catalyzes the diastereoselective hydroxylations of 13-hydroxymyristic acid, to predominantly erythro-12,13-dihydroxymyristic acid, of 12-hydroxymyristic acid to give predominantly threo-12,13-dihydroxymyristic acid, in reactions that are stereocomplementary and with considerable potential application in biotransformations.

Chemical Communications (Cambridge) published new progress about Bacillus megaterium. 73349-07-2 belongs to class esters-buliding-blocks, and the molecular formula is C5H10O3, SDS of cas: 73349-07-2.

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