Month: October 2022

Gunia-Krzyzak, Agnieszka; Zeslawska, Ewa; Sloczynska, Karolina; Zelaszczyk, Dorota; Sowa, Aleksandra; Koczurkiewicz-Adamczyk, Paulina; Ol, Justyna Popi; Nitek, Wojciech; Pekala, Elzbieta; Marona, Henryk published the artcile< S(+)-(2E)-N-(2-Hydroxypropyl)-3-Phenylprop-2-Enamide (KM-568): a novel cinnamamide derivative with anticonvulsant activity in animal models of seizures and epilepsy>, SDS of cas: 17082-09-6, the main research area is cinnamamide derivative anticonvulsant epilepsy seizure neurotoxicity mutagenicity; anticonvulsant; antiseizure, cinnamamide derivatives; crystallography; drug development; epilepsy; preclinical safety evaluation.

Epilepsy is one of the most frequent neurol. disorders affecting about 1% of the world’s human population. Despite availability of multiple treatment options including antiseizure drugs, it is estimated that about 30% of seizures still remain resistant to pharmacotherapy. Searching for new antiseizure and antiepileptic agents constitutes an important issue within modern medicinal chem. Cinnamamide derivatives were identified in preclin. as well as clin. studies as important drug candidates for the treatment of epilepsy. The cinnamamide derivative presented here: S(+)-(2E)-N-(2-hydroxypropyl)-3-phenylprop-2-enamide (S(+)-N-(2-hydroxypropyl)cinnamamide, compound KM-568) showed anticonvulsant activity in several models of epilepsy and seizures in mice and rats. It was active in genetic animal model of epilepsy (Frings audiogenic seizure-susceptible mouse model, ED50=13.21 mg/kg, i.p.), acute seizures induced elec. (max electroshock test ED50=44.46 mg/kg mice i.p., ED50=86.6 mg/kg mice p.o., ED50=27.58 mg/kg rats i.p., ED50=30.81 mg/kg rats p.o., 6-Hz psychomotor seizure model 32mA ED50=71.55 mg/kg mice i.p., 44 mA ED50=114.4 mg/kg mice i.p.). Chronic seizures induced elec. (corneal kindled mouse model ED50=79.17 mg/kg i.p., hippocampal kindled rat model ED50=24.21 mg/kg i.p., lamotrigine-resistant amygdala kindled seizure model in rats ED50=58.59 mg/kg i.p.), acute seizures induced chem. (s.c. metrazol seizure threshold test ED50=104.29 mg/kg mice i.p., ED50=107.27 mg/kg mice p.o., ED50=41.72 mg/kg rats i.p., seizures induced by picrotoxin in mice ED50=94.11 mg/kg i.p.) and pilocarpine-induced status epilepticus model in rats (ED50=279.45 mg/kg i.p., ED97=498.2 mg/kg i.p.). The chem. structure of the compound including configuration of the chiral center was confirmed by NMR spectroscopy, LC/MS spectroscopy, elemental anal., and crystallog. Compound KM-568 was identified as a moderately stable derivative in an in vitro mouse liver microsome system. According to the Ames microplate format mutagenicity assay performed, KM-568 was not a base substitution or frameshift mutagen. Cytotoxicity evaluation in two cell lines (HepG2 and H9c2) proved the safety of the compound in concentrations up to 100μM. Based on the results of anticonvulsant activity and safety profile S(+)-(2E)-N-(2-hydroxypropyl)-3-phenylprop-2-enamide could be proposed as a new lead compound for further preclin. studies on novel treatment options for epilepsy.

International Journal of Molecular Sciences published new progress about Anticonvulsants. 17082-09-6 belongs to class chlorides-buliding-blocks, and the molecular formula is C9H7ClO, SDS of cas: 17082-09-6.

Referemce:
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics

Zeng, Miao; Xue, Jing-Wen; Jiang, Hongwu; Li, Kaiwen; Chen, Yunong; Chen, Zhuqi; Yin, Guochuan published the artcile< Decarboxylative Addition of Propiolic Acids with Indoles to Synthesize Bis(indolyl)methane Derivatives with a Pd(II)/LA Catalyst>, Product Details of C9H5ClO2, the main research area is bisindolylmethane preparation; propiolic acid indole decarboxylative addition palladium Lewis catalyst.

The present work introduces a Pd(II)/LA-catalyzed (LA: Lewis acid) decarboxylative addition reaction for the synthesis of bis(indolyl)methane derivatives The presence of Lewis acid such as Sc(OTf)3 triggered Pd(II)-catalyzed decarboxylative addition of propiolic acids with indoles to offer the bis(indolyl)methane derivatives in moderate to good yields, whereas neither Pd(II) nor Lewis acid alone was active for this synthesis. The catalytic efficiency of Pd(OAc)2 was highly dependent on the Lewis acidity of the added Lewis acid, i.e., a stronger Lewis acid provided a higher yield of the bis(indolyl)methane derivatives Meanwhile, this Pd(II)/LA-catalyzed decarboxylative addition reaction showed good tolerance toward versatile electron-rich or -deficient substituents on the indole skeleton and on the benzyl ring of propiolic acids. The studies on the in situ 1H NMR kinetics of this Pd(II)/Sc(III) catalysis disclosed the formation of a transient vinyl-Pd(II)/Sc(III) intermediate generated by the pyrrole addition to the alkynyl-Pd(II)/Sc(III) species after decarboxylation, which was scarcely observed before.

Journal of Organic Chemistry published new progress about Addition reaction (decarboxylative). 3240-10-6 belongs to class chlorides-buliding-blocks, and the molecular formula is C9H5ClO2, Product Details of C9H5ClO2.

Referemce:
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics

Xu, Jun; Yang, Tianjiao; Wang, Jiayi; Song, Gonghua published the artcile< Multistep Synthesis and Nematicidal Activity of 2-(8-azabicyclo[3.2.1]octan-3-yl)-3-imino-2,3-dihydro-1H-isoindol-1-One Derivatives>, Computed Properties of 611-19-8, the main research area is azabicyclooctanyl iminoisoindolone preparation nematicidal SAR.

Novel 2-(8-azabicyclo[3.2.1]octan-3-yl)-3-imino-2,3-dihydro-1H-isoindol-1-ones I [R = H, 5-F, 6-MeO, 5-Cl; R1 = Me, benzyl, 4-chlorobenzyl, etc.; R2 = tert-Bu, cyclohexyl, 2-MeOC6H4, etc.] which derived from 5-HT3 receptor antagonists hexahydroazepinylbenzamides were designed and synthesized through isocyanide insertion reaction. All target compounds I were evaluated against pinewood nematodes B. xylophilus and root-knot nematodes M. incognita. Good lethal rate (75%) for I [R = 5-Cl, R1= Me, R2 = tert-butyl] and serious nervous curl effect against pinewood nematodes B. xylophilus for I [R = H, R1= Me, R2 = tert-butyl] were observed at 10 mg/l. The inhibition activities of I [R = H, R1= Me, R2 = 2-MeOC6H4, etc.] against root-knot nematodes M. incognita were 84% at 160 mg/l and 60% at 20 mg/l for in-vitro test and test tube test, resp.

Chemistry of Heterocyclic Compounds (New York, NY, United States) published new progress about Azabicyclic compounds Role: AGR (Agricultural Use), BSU (Biological Study, Unclassified), RCT (Reactant), SPN (Synthetic Preparation), BIOL (Biological Study), USES (Uses), RACT (Reactant or Reagent), PREP (Preparation). 611-19-8 belongs to class chlorides-buliding-blocks, and the molecular formula is C7H6Cl2, Computed Properties of 611-19-8.

Referemce:
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics

Jiang, Deli; Zhang, Qianxiao; Chen, Donghai; Wen, Baowei; Song, Qi; Zhou, Changjian; Li, Di published the artcile< Calcium potassium niobium oxide/ indium zinc sulfide nanosheet heterojunctions with improved charge separation efficiency for efficient photocatalytic carbon dioxide reduction>, Related Products of 22519-64-8, the main research area is carbon dioxide photocatalytic reduction nanosheet.

Construction of heterojunctions with face-to-face contact is an excellent strategy for highly efficient photocatalytic CO2 reduction system. Herein, ZnIn2S4/KCa2Nb3O10(ZnIn2S4/KCNO) 2D/2D nanosheet heterojunctions are fabricated via an in-situ solution-processed method, and the optimal 20%-ZnIn2S4/KCNO heterojunction shows a significantly enhanced photocatalytic activity with the CO production rate of 4.69 μmol g-1 h-1, which is about 12.31 and 1.95 times higher than that of bare ZnIn2S4 and KCa2Nb3O10 under simulated sunlight irradiation The as-prepared ZnIn2S4/KCNO nanosheet heterojunctions exhibit tremendously improved charge transfer and separation efficiency. The ultrathin structure KCNO is conducive to the rapid transmission of photogenerated electrons, while the nanoflower-like structure ZnIn2S4 is conducive to the full contact with the reactants to produce more protons, resulting in significantly boosted CO production performance. This work gives a new strategy to construct 2D/2D nanosheet heterojunctions for photocatalytic CO2 conversion, which can offer significant inspirations for other 2D hybrid systems.

Journal of Alloys and Compounds published new progress about Binding energy. 22519-64-8 belongs to class chlorides-buliding-blocks, and the molecular formula is Cl3H8InO4, Related Products of 22519-64-8.

Referemce:
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics

Zhou, Miao; Liu, Zhihua; Song, Qinggong; Li, Xifei; Chen, Bowen; Liu, Zhifeng published the artcile< Hybrid 0D/2D edamame shaped ZnIn2S4 photoanode modified by Co-Pi and Pt for charge management towards efficient photoelectrochemical water splitting>, Related Products of 22519-64-8, the main research area is zinc indium sulfide cobalt phosphate platinum photoanode; zinc indium sulfide photoelectrochem water splitting.

Charge separation and transport as well as light absorption are pivotal in determining the efficiency of solar water splitting devices. Herein, we have designed a novel edamame shaped ZnIn2S4 nanostructures consisted of hybridized nanoflakes (2D) and nanoparticles (0D) on ITO conductive substrate through a simple hydrothermal method for PEC water splitting for the first time. The growth mechanism of 0D/2D ZnIn2S4 is proposed and discussed in detail. The series of PEC measurements indicate that edamame shaped 0D/2D ZnIn2S4 films exhibit relatively higher PEC activity (0.37 mA/cm2 at 1.23 V vs. RHE) than that of ZnIn2S4 NFs and ZnIn2S4 NPs due to the enhanced light absorption and efficient charge separation and transfer and increased active sites. Addnl., after selectively depositing Co-Pi cocatalyst and Pt NPs on the top and bottom sides of edamame shaped ZnIn2S4 photoanodes, charge recombination at the surface and interface can be efficiently reduced. The spatial Co-Pi cocatalyst drives holes to flow to the surface, while the Pt NPs facilitate the electrons in the opposite directions. Thus, the integrated Co-Pi/ZnIn2S4/Pt equipment without any addnl. doping presents an increased photocurrent d. with 0.91 mA/cm2 at 1.23 V vs. RHE. This work highlights that edamame shaped ZnIn2S4 can be a promising candidate for photoelectrochem. behavior and rout such as coupling of Co-Pi and Pt co-catalysts on photoanodes have an interfacial elec. field can provide a new avenues to design efficient PEC devices in future.

Applied Catalysis, B: Environmental published new progress about Catalysts. 22519-64-8 belongs to class chlorides-buliding-blocks, and the molecular formula is Cl3H8InO4, Related Products of 22519-64-8.

Referemce:
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics

Iranpoor, N.; Firouzabadi, H.; Aghapour, Gh.; Vaez zadeh, A. R. published the artcile< Triphenylphosphine/2,3-dichloro-5,6-dicyanobenzoquinone as a new, selective and neutral system for the facile conversion of alcohols, thiols and selenols to alkyl halides in the presence of halide ions>, Name: 2-(2-Chloroethyl)thiophene, the main research area is selenol triphenylphosphine dichlorodicyanobenzoquinone halide; alc triphenylphosphine dichlorodicyanobenzoquinone halide; benzenemethanol triphenylphosphine dichlorodicyanobenzoquinone halide; benzyl alc triphenylphosphine dichlorodicyanobenzoquinone halide; DDQ triphenylphosphine halide alc selenol diol benzenemethanol; diol triphenylphosphine dichlorodicyanobenzoquinone halide; alkanethiol triphenylphosphine dichlorodicyanobenzoquinone halide; alkanol triphenylphosphine dichlorodicyanobenzoquinone halide; alkyl halide preparation alc triphenylphosphine dichlorodicyanobenzoquinone halide; chloromethyl benzene preparation triphenylphosphine dichlorodicyanobenzoquinone halide; ethanediol triphenylphosphine dichlorodicyanobenzoquinone halide dibromoethane preparation.

A mixture of triphenylphosphine (Ph3P) and 2,3-dichloro-5,6-dicyanobenzoquinone in CH2Cl2 affords a complex which in the presence of R4NX (X=Cl, Br, I) converts alcs., thiols and selenols into their corresponding alkyl halides in high yields at room temperature The method is highly selective for the conversion of 1° alcs. in the presence of 2° ones and also 1° and 2° alcs. in the presence of 3° alcs., thiols, epoxides, trimethylsilyl- and tetrahydropyranyl ethers, 1,3 dithianes, disulfides, and amides.

Tetrahedron published new progress about Alcohols Role: RCT (Reactant), RACT (Reactant or Reagent). 19995-38-1 belongs to class chlorides-buliding-blocks, and the molecular formula is C6H7ClS, Name: 2-(2-Chloroethyl)thiophene.

Referemce:
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics

Vishe, Mahesh; Johnston, Jeffrey N. published the artcile< The inverted ketene synthon: a double umpolung approach to enantioselective β2,3-amino amide synthesis>, Name: (E)-1-Chloro-4-(2-nitrovinyl)benzene, the main research area is amino amide synthesis enantioselective diastereoselective; oxime preparation reduction; dinitro alkane preparation amine umpolung; ethane nitro styrene Michael addition enantioselective.

A stereocontrolled synthesis of β2,3-amino amides I [R = Me, Ph, 4-MeC6H4; R1 = Ph, 4-MeOC6H4; R2 = Ac, Cbz, Fmoc] was reported. Innovation was encapsulated by the first use of nitroalkenes to achieve double umpolung in enantioselective β2,3-amino amide synthesis. Step economy was also fulfilled by the use of umpolung Amide Synthesis (UmAS) in the second step, delivering the amide product without intermediacy of a carboxylic acid or activated derivative Molybdenum oxide-mediated hydride reduction provided the anti-β2,3-amino amides I with high selectivity.

Chemical Science published new progress about Amides Role: RCT (Reactant), SPN (Synthetic Preparation), RACT (Reactant or Reagent), PREP (Preparation). 5153-70-8 belongs to class chlorides-buliding-blocks, and the molecular formula is C8H6ClNO2, Name: (E)-1-Chloro-4-(2-nitrovinyl)benzene.

Referemce:
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics

Chen, Jianfang; Zhou, Haibin; Aguilar, Angelo; Liu, Liu; Bai, Longchuan; McEachern, Donna; Yang, Chao-Yie; Meagher, Jennifer L.; Stuckey, Jeanne A.; Wang, Shaomeng published the artcile< Structure-Based Discovery of BM-957 as a Potent Small-Molecule Inhibitor of Bcl-2 and Bcl-xL Capable of Achieving Complete Tumor Regression>, COA of Formula: C7H7ClO4S2, the main research area is pyrrole carboxylic acid preparation Bcl2 BclxL inhibitor SAR.

Bcl-2 and Bcl-xL antiapoptotic proteins are attractive cancer therapeutic targets. We have previously reported the design of 4,5-diphenyl-1H-pyrrole-3-carboxylic acids as a class of potent Bcl-2/Bcl-xL inhibitors. In the present study, we report our structure-based optimization for this class of compounds based upon the crystal structure of Bcl-xL complexed with a potent lead compound Our efforts accumulated into the design of compound 30 (BM-957, I), which binds to Bcl-2 and Bcl-xL with Ki < 1 nM and has low nanomolar IC50 values in cell growth inhibition in cancer cell lines. Significantly, compound 30 achieves rapid, complete, and durable tumor regression in the H146 small-cell lung cancer xenograft model at a well-tolerated dose schedule. Journal of Medicinal Chemistry published new progress about Antitumor agents. 5335-40-0 belongs to class chlorides-buliding-blocks, and the molecular formula is C7H7ClO4S2, COA of Formula: C7H7ClO4S2.

Referemce:
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics

Li, Wenhui; Shi, Yali; Gao, Lihong; Liu, Jiemin; Cai, Yaqi published the artcile< Occurrence and human exposure of parabens and their chlorinated derivatives in swimming pools>, SDS of cas: 3964-57-6, the main research area is paraben hydroxybenzoic acid environmental exposure swimming pool; Chlorinated parabens; Human exposure assessment; PHBA; Parabens; Swimming pool.

As an emerging group of endocrine-disrupting chems., parabens have attracted growing attention due to their potential effects on human health. In the present study, the occurrence and distribution of eight parabens, four chlorinated parabens, and their common hydrolysis product, p-hydroxybenzoic acid (PHBA), were investigated in 39 swimming pools in Beijing, China. Me paraben and Pr paraben were the predominant compounds in swimming pools, accounting for 91.2 % of the total parabens. It is noteworthy that octyl paraben, a paraben with longer chain, was firstly detected in this study. There were several factors affecting the levels of parabens among the 39 swimming pools. The concentrations of parabens and chlorinated derivatives detected in indoor pools (144 ng L-1) were roughly 20-fold higher than those in outdoor pools (6.78 ng L-1). Hotel pools appear to present higher level of target compounds (361 ng L-1) than that in health club (228 ng L-1), municipal (130 ng L-1), school (75.6 ng L-1), and community pools (63.0 ng L-1). Moreover, the level of these compounds in pools during weekends (174 ng L-1) was much higher than that during weekdays (52.3 ng L-1). The dynamics of target compounds were also investigated to provide a general trend of the level of parabens in a school indoor swimming pool during a 14-wk period. Human exposure assessment was conducted to estimate the potential risk of exposure to parabens and their chlorinated derivatives in swimming pools. Considering the total exposure dose of multiple parabens, human exposure to parabens from the water of swimming pools is negligible. However, the threat of these parabens to children in swimming pool should be concerned.

Environmental Science and Pollution Research published new progress about Occupational safety. 3964-57-6 belongs to class chlorides-buliding-blocks, and the molecular formula is C8H7ClO3, SDS of cas: 3964-57-6.

Referemce:
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics

Nagahori, Hirohisa; Suzuki, Noriyuki; Le Coz, Florian; Omori, Takashi; Saito, Koichi published the artcile< Prediction of in vivo developmental toxicity by combination of Hand1-Luc embryonic stem cell test and metabolic stability test with clarification of metabolically inapplicable candidates>, Formula: C7H17Cl2N2O3P, the main research area is development toxicity risk assessment Hand Luc embryo stem cell; Cytotoxicity; In-vitro toxicity; Metabolism; Reproductive toxicity.

Hand1-Luc Embryonic Stem Cell Test (Hand1-Luc EST) is a promising alternative method for evaluation of developmental toxicity. However, the problems of predictivity have remained due to appropriateness of the solubility, metabolic system, and prediction model. Therefore, we assessed the usefulness of rat liver S9 metabolic stability test using LC-MS/MS to develop new prediction model. A total of 71 chems. were analyzed by measuring cytotoxicity and differentiation toxicity, and highly reproducible (CV = 20%) results were obtained. The first prediction model was developed by discriminant anal. performed on a full dataset using Hand1-Luc EST, and 66.2% of the chems. were correctly classified by the cross-validated classification. A second model was developed with addnl. descriptors obtained from the metabolic stability test to calculate hepatic availability, and an accuracy of 83.3% was obtained with applicability domain of 50.7% (=36/71) after exclusion of 22 metabolically inapplicable candidates, which potentially have a metabolic activation property. A step-wise prediction scheme with combination of Hand1-Luc EST and metabolic stability test was therefore proposed. The current results provide a promising in vitro test method for accurately predicting in vivo developmental toxicity.

Toxicology Letters published new progress about Animal gene Role: BUU (Biological Use, Unclassified), BIOL (Biological Study), USES (Uses) (HAND1). 6055-19-2 belongs to class chlorides-buliding-blocks, and the molecular formula is C7H17Cl2N2O3P, Formula: C7H17Cl2N2O3P.

Referemce:
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics