Category: 286474-59-7

Kar, S. published the artcileQSAR with quantum topological molecular similarity indices: toxicity of aromatic aldehydes to Tetrahymena pyriformis, Application In Synthesis of 286474-59-7, the main research area is aromatic aldehyde toxicity Tetrahymena pyriformis QSAR quantum topol mol; QTMS descriptors aromatic aldehyde toxicity Tetrahymena pyriformis; QSPR aromatic aldehyde toxicity Tetrahymena pyriformis; genetic partial least square model predictive capacity toxicity Tetrahymena; lipid water partition coefficient predictor variable toxicity Tetrahymena pyriformis.

Extensive production and use of aromatic aldehydes and their derivatives without proper certification is alarming with regard to environmental safety. This concern motivated the construction of predictive quant. structure-activity relation (QSAR) models for the toxicity of aldehydes to the ecol. important species Tetrahymena pyriformis. Quantum topol. mol. similarity (QTMS) descriptors, along with the lipid-H2O partition coefficient (log Ko/w), were used as predictor variables. The QTMS descriptors were calculated at different levels of theory including AM1, HF/3-21G(d), HF/6-31G(d), B3LYP/6-31 + G(d,p), B3LYP/6-311 + G(2d,p) and MP2/6-311+G(2d,p). The data set of 77 aromatic aldehydes was divided into a training set (n = 58) and a test (n = 19) set, and 58 models were developed using partial least squares (PLS) and genetic partial least squares (G/PLS). The authors evaluated the overall predictive capacity of the models based on leave-one-out predictions for the training set compounds and model derived predictions for the test set compounds For both PLS and G/PLS, the models built at the HF/6-31G(d) level show better predictivity (based on overall prediction) than the models developed at any of the other 5 levels. Further validation was also performed using (process and model) randomization tests. Improved predictive QSAR models for aldehydic toxicity to Tetrahymena pyriformis can be generated using QTMS descriptors along with log Ko/w.

SAR and QSAR in Environmental Research published new progress about AM1 (molecular orbital method) (calculations of QTMS descriptors). 286474-59-7 belongs to class chlorides-buliding-blocks, name is 6-Chloro-2-fluoro-3-methylbenzaldehyde, and the molecular formula is C8H6ClFO, Application In Synthesis of 286474-59-7.

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

Aboo, Ahmed H. published the artcileMethanol as hydrogen source: transfer hydrogenation of aromatic aldehydes with a rhodacycle, Category: chlorides-buliding-blocks, the main research area is transfer hydrogenation aromatic aldehyde rhodacycle methanol hydrogen source.

A cyclometalated rhodium complex has been shown to perform highly selective and efficient reduction of aldehydes, deriving the hydrogen from methanol. With methanol as both the solvent and hydrogen donor under mild conditions and an open atm., a wide range of aromatic aldehydes were reduced to the corresponding alcs., without affecting other functional groups.

Chemical Communications (Cambridge, United Kingdom) published new progress about Alcohols Role: SPN (Synthetic Preparation), PREP (Preparation). 286474-59-7 belongs to class chlorides-buliding-blocks, name is 6-Chloro-2-fluoro-3-methylbenzaldehyde, and the molecular formula is C8H6ClFO, Category: chlorides-buliding-blocks.

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

Lin, Shuang-zheng published the artcileAn efficient one-pot approach to phenanthrene derivatives using a catalyzed tandem Ullmann-pinacol coupling reaction, Application In Synthesis of 286474-59-7, the main research area is ortho haloaryl aldehyde zinc phosphine Ullmann intramol pinacol coupling; trans phenanthrol stereoselective preparation; Ullmann intramol pinacol coupling catalyst phosphine zinc.

In the presence of catalyst (Ph3P)2NiCl2 and reductant Zn, the Ullmann reactions of ortho-halo aryl aldehydes generate biaryl-dialdehydes and zinc halides. Subsequently, ZnX2 can catalyze the intramol. pinacol coupling reaction of biaryl-dialdehydes to form 9,10-dihydrophenanthrene-9,10-diols. One-pot synthesis of 9-phenanthrols can be achieved using this strategy.

Tetrahedron published new progress about Aryl aldehydes Role: RCT (Reactant), RACT (Reactant or Reagent) (o-halo). 286474-59-7 belongs to class chlorides-buliding-blocks, name is 6-Chloro-2-fluoro-3-methylbenzaldehyde, and the molecular formula is C8H6ClFO, Application In Synthesis of 286474-59-7.

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

Cho, Sung Jin published the artcileSelective 5-Hydroxytryptamine 2C Receptor Agonists Derived from the Lead Compound Tranylcypromine: Identification of Drugs with Antidepressant-Like Action, Formula: C8H6ClFO, the main research area is serotonin receptor 5HT2c agonist antidepressant tranylcypromine derivative SAR preparation.

We report here the design, synthesis, and pharmacol. properties of a series of compounds related to tranylcypromine (9), which itself was discovered as a lead compound in a high-throughput screening campaign. Starting from 9, which shows modest activity as a 5-HT2C agonist, a series of 1-aminomethyl-2-phenylcyclopropanes was investigated as 5-HT2C agonists through iterative structural modifications. Key pharmacophore feature of this new class of ligands is a 2-aminomethyl-trans-cyclopropyl side chain attached to a substituted benzene ring. Among the tested compounds, several were potent and efficacious 5-HT2C receptor agonists with selectivity over both 5-HT2A and 5-HT2B receptors in functional assays. The most promising compound is 37, with 120- and 14-fold selectivity over 5-HT2A and 5-HT2B, resp. (EC50 = 585, 65, and 4.8 nM at the 2A, 2B, and 2C subtypes, resp.). In animal studies, compound 37 (10-60 mg/kg) decreased immobility time in the mouse forced swim test.

Journal of Medicinal Chemistry published new progress about 5-HT receptors Role: BSU (Biological Study, Unclassified), BIOL (Biological Study). 286474-59-7 belongs to class chlorides-buliding-blocks, name is 6-Chloro-2-fluoro-3-methylbenzaldehyde, and the molecular formula is C8H6ClFO, Formula: C8H6ClFO.

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

Asadollahi-Baboli, M. published the artcileStraightforward MIA-QSTR evaluation of environmental toxicities of aromatic aldehydes to Tetrahymena pyriformis, Recommanded Product: 6-Chloro-2-fluoro-3-methylbenzaldehyde, the main research area is quant structure activity relationship aromatic aldehyde Tetrahymena ecotoxicity.

Aldehydes are toxic environmental contaminants which cause severe health hazards. There is a growing need by industries and regulatory agencies for the development of tools able to assess the potential hazardous effects of chems. on living organisms. In this background, multivariate image anal. combined with quant. structure-toxicity relationships (MIA-QSTR) was used to evaluate the toxicity of aromatic aldehydes to Tetrahymena pyriformis. The techniques of genetic algorithm-partial least squares (GA-PLS) were applied effectively as MIA descriptor selection and mapping tools. In MIA-QSTR evaluation, pixels of 2D images of chem. structures could be used to recognize physicochem. information and predict changes in the toxicities. The resulting MIA-QSTR explains 90.3% leave-one-out predicted variance and 93.1% external predicted variance. The MIA-QSTR/GA-PLS performances were validated using various evaluation techniques such as cross-validation, applicability domain and Y-scrambling procedures, suggesting that the present methodol. together with mechanistic interpretation may be useful to evaluate toxicity, safety and risk assessment of toxic environmental contaminants.

SAR and QSAR in Environmental Research published new progress about Ecotoxicity. 286474-59-7 belongs to class chlorides-buliding-blocks, name is 6-Chloro-2-fluoro-3-methylbenzaldehyde, and the molecular formula is C8H6ClFO, Recommanded Product: 6-Chloro-2-fluoro-3-methylbenzaldehyde.

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