Category: 286474-59-7

Vendrell, Marc published the artcileSolid-phase synthesis of BODIPY dyes and development of an immunoglobulin fluorescent sensor, Name: 6-Chloro-2-fluoro-3-methylbenzaldehyde, the main research area is solid phase synthesis BODIPY dye development Ig fluorescent sensor.

The diversification of the BODIPY scaffold has been hindered by its controversial adaptability to solid-phase chem. Herein the authors report the first solid-phase synthesis of a BODIPY library in high purities. The authors screened the library against a set of proteins, identified an Ig fluorescent sensor (Ig Orange) and confirmed its binding by SPR experiments

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

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

Roy, Kunal published the artcileQSTR with extended topochemical atom (ETA) indices. 14. QSAR modeling of toxicity of aromatic aldehydes to Tetrahymena pyriformis, Recommanded Product: 6-Chloro-2-fluoro-3-methylbenzaldehyde, the main research area is QSTR extended topochem atom index QSAR model acute toxicity; model acute toxicity aromatic aldehyde Tetrahymena.

Quant. structure-toxicity relationship (QSTR) models were developed in this study using Extended Topochem. Atom (ETA) indexes for a large group of 77 aromatic aldehydes for their acute toxicity against the protozoan ciliate Tetrahymena pyriformis. The ETA models have been compared with those developed using various non-ETA topol. indexes. Attempt was also made to include the n-octanol/water partition coefficient (log Ko/w) as an addnl. descriptor considering the importance of hydrophobicity in toxicity prediction. Thirty different models were developed using different chemometric tools. All the models were validated using internal validation and external validation techniques. The statistical quality of the ETA models was comparable to that of the non-ETA models. The ETA models have shown the important effects of steric bulk, lipophilicity, presence of electroneg. atom containing substituents and functionality of the aldehydic O to the toxicity of the aldehydes. The best ETA model (without using log Ko/w) shows encouraging statistical quality (Qint2 =0.709, Qext2 =0.744). It is interesting to note that some of the topol. models reported here are better in statistical quality than previously reported models using quantum chem. descriptors.

Journal of Hazardous Materials published new progress about Acute toxicity. 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

Schultz, Terry W. published the artcileAssessing applicability domains of toxicological QSARs: definition, confidence in predicted values, and the role of mechanisms of action, Formula: C8H6ClFO, the main research area is modeling predictive toxicity QSAR Tetrahymena aromatic compound.

There are many issues relating to the use of Quant. Structure – Activity Relationships (QSARs) to make predictions for regulatory purposes. Among those issues, characterization of models and the development of suitable tools to determine applicability domains rank as the more important. With regard to aquatic toxicol., QSARs for acute effects (e.g., IGC50-1) often take the form of a hydrophobic [i.e., Logarithm of the 1-Octanol/Water Partition Coefficient (log P)]-electrophilic [e.g., Maximum Acceptor Superdelocalizability (Amax)]-dependent, regression-based model. In this study, the applicability domain of a model for the toxicity of aromatic compounds to Tetrahymena pyriformis [log (IGC50-1) = 0.545(0.015) log P + 16.2(0.62) Amax-5.91(0.20); n = 384, r2 (adj) = 0.859, r2(pred) = 0.856, s = 0.275, F = 1163, Pr > F = 0.0001] was assessed. The structural and physicochem. domains of the model were characterized using two test sets of toxicity data (one prescreened to be within the descriptor space and structural domain of the training set and the other to be outside the structural domain of the training set). For test set compounds inside the domain of the model, there was no relationship between absolute residue values for predictions and hydrophobicity; however, there was a linear relationship between absolute residue values and electrophilicity. It was concluded that predictivity in the region of the domain associated with higher electrophilicity, greater potency, and derivatives containing both halo- and nitro-groups is poorer than elsewhere in the domain, and therefore less confidence should be given to those values. Compounds in this region of the domain of the model are associated with the soft-, or pro-electrophilic mechanisms of toxic action. For the second test set, i.e., derivatives outside the structural domain, an examination of absolute residue values revealed that the observed toxicity is typically in excess of that predicted, especially for compounds in the structural space(s) of well-known electrophilic mechanisms of reactive toxicity. Caution is therefore urged in using statistical approaches to account for, and apply confidence to predictions from the applicability domain. An appreciation of the mechanism of toxicity appears to be critical to the determination of the most likely applicability domain.

QSAR & Combinatorial Science published new progress about Aquatic toxicity. 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

Lei, Beilei published the artcileAccurate prediction of aquatic toxicity of aromatic compounds based on genetic algorithm and least squares support vector machines, Application In Synthesis of 286474-59-7, the main research area is aquatic toxicity aromatic compound genetic algorithm statistics.

Quant. Structure – Toxicity Relationship (QSTR) plays an important role in ecotoxicol. for its fast and practical ability to assess the potential neg. effects of chems. The aim of this investigation was to develop accurate QSTR models for the aquatic toxicity of a large set of aromatic compounds through the combination of Least Squares Support Vector Machines (LS-SVMs) and a Genetic Algorithm (GA). Mol. descriptors calculated by DRAGON package and log P were used to describe the mol. structures. The most relevant descriptors used to build QSTR models were selected by a GA-Variable Subset Selection procedure. Multiple Linear Regression (MLR) and nonlinear LS-SVMs methods were employed to build QSTR models. The predictive ability of the derived models was validated using both the test set, selected from the whole data set by the Kennard – Stone Algorithm, and an external prediction set. The model applicability domain was checked by the leverage approach and the external prediction set was used to verify the predictive reliability of the models. The results indicated that the proposed QSTR models are robust and satisfactory, and can provide a feasible and promising tool for the rapid assessment of the toxicity of chems.

QSAR & Combinatorial Science published new progress about Aquatic toxicity. 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

Netzeva, Tatiana I. published the artcileQSARs for the aquatic toxicity of aromatic aldehydes from Tetrahymena data, Recommanded Product: 6-Chloro-2-fluoro-3-methylbenzaldehyde, the main research area is aldehyde lipophilicity electrophlicity structure aquatic toxicity.

The aim of the study was to develop quant. structure-activity relationships (QSARs) for a large group of 77 aromatic aldehydes tested for acute toxicity to the ciliate Tetrahymena pyriformis using mechanistically interpretable descriptors. The resulting QSARs revealed that the 1-octanol/water partition coefficient (log Kow), is the most important descriptor of aldehyde aquatic toxic potency. The model with log Kow was improved by adding electronic descriptor (the maximum acceptor superdelocalizability in a mol.-Amax) based on calculations with the semi-empirical AM1 model. The 2 descriptors reflect the 2 main processes responsible for demonstration of acute aquatic toxicity, namely penetration through cell membranes (log K ow) and interaction with the biomacromols. (Amax) into the cells. Results showed that generally the studied group of aldehydes could be modeled by this simple 2-descriptor approach. However, the group of 2- and/or 4-hydroxylated aldehydes demonstrates enhanced toxicity compared to the other aldehydes. Transformation to quinone-like structures is proposed as the explanation for this enhanced potency. The 2- and/or 4-hydroxylated aldehydes are modeled successfully by [log(1/IGC50) = 0.540(0.038) log Kow + 8.30(2.88)Amax – 3.11(0.92), n = 25, R2 = 0.916, R2CV = 0.896 , s = 0.141, F = 120], while the other aldehydes are modeled by the relationship [log(1/IGC50) = 0.583 (0.034)log Kow + 9.80(2.62)Amax – 4.04 (0.85), n = 52, R2 = 0.864, R2CV = 0.844, s = 0.203, F = 156], which is similar to the general benzene model.

Chemosphere published new progress about Aquatic toxicity. 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

Louis, Bruno published the artcileQSAR modeling of aquatic toxicity of aromatic aldehydes using artificial neural network (ANN) and artificial neural network (MLR), Computed Properties of 286474-59-7, the main research area is QSAR aquatic toxicity aromatic aldehyde; artificial neural network artificial neural network.

In the present work, quant. structure-activity relationship anal. (QSAR) to predict the toxic potency of 77 aromatic aldehydes to ciliate Tetrahymena pyriformis has been investigated by means of multiple linear regression (MLR) and artificial neural network (ANN). The relationships between structure and toxicity were examined quant. using octanol/water partition coefficient (log Kow) encoding hydrophobic and mol. connectivity index depicting topol. structural features of aldehydes. The data set was split into train and test set and these sets were used to derive statistically robust and predictive (both internally and externally) models. The study demonstrates that both MLR and ANN models have good predictive power but ANN model shows a better statistical parameter in comparison with MLR model.

Journal of the Indian Chemical Society published new progress about Aquatic toxicity. 286474-59-7 belongs to class chlorides-buliding-blocks, name is 6-Chloro-2-fluoro-3-methylbenzaldehyde, and the molecular formula is C8H6ClFO, Computed Properties of 286474-59-7.

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

Peng, Zhenghong published the artcileDegrasyn-like symmetrical compounds: Possible therapeutic agents for multiple myeloma, Synthetic Route of 286474-59-7, the main research area is degrasyn analog preparation antitumor multiple myeloma; Degrasyn; Inhibitors; Jak2/Stat3; Multiple myeloma; Small molecules; Synthesis.

A series of degrasyn-like sym. compounds, e.g. I [R = indol-3-yl, 4-(piperidin-1-yl)phenyl, 6-methoxypyridin-2-yl, etc.] have been designed, synthesized, and screened against B cell malignancy (multiple myeloma, mantle cell lymphoma) cell lines. The lead compounds T5165804 and CP2005 showed higher nanomolar potency against these tumor cells in comparison to degrasyn and inhibited Usp9x activity in vitro and in intact cells. These observations suggest that this new class of compounds holds promise as cancer therapeutic agents.

Bioorganic & Medicinal Chemistry published new progress about Antitumor agents. 286474-59-7 belongs to class chlorides-buliding-blocks, name is 6-Chloro-2-fluoro-3-methylbenzaldehyde, and the molecular formula is C8H6ClFO, Synthetic Route of 286474-59-7.

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

Matador, Esteban published the artcileBifunctional Squaramide Organocatalysts for the Asymmetric Addition of Formaldehyde tert-Butylhydrazone to Simple Aldehydes, Synthetic Route of 286474-59-7, the main research area is bifunctional squaramide organocatalyst asym addition formaldehyde butylhydrazone aldehyde; hydrazones; hydrogen bonds; organocatalysis; solvent effects; squaramides.

The nucleophilic addition of formaldehyde tert-butylhydrazone to simple aldehydes (a formal hetero-carbonyl-ene reaction) can be performed with good reactivity and excellent enantioselectivity by virtue of the dual hydrogen-bonding activation exerted by amide-squaramide organocatalysts. The resulting hydroxydiazenes (azo alcs.) were isolated in high yields as enantiomerically enriched azoxy compounds after a regioselective azo-to-azoxy transformation. Subsequent derivatization provides an entry to relevant amino alcs., oxazolidinones, and derivatives thereof.

Chemistry – A European Journal published new progress about Addition reaction catalysts. 286474-59-7 belongs to class chlorides-buliding-blocks, name is 6-Chloro-2-fluoro-3-methylbenzaldehyde, and the molecular formula is C8H6ClFO, Synthetic Route of 286474-59-7.

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

Pieroni, Marco published the artcileSynthesis, Biological Evaluation, and Structure-Activity Relationships for 5-[(E)-2-Arylethenyl]-3-isoxazolecarboxylic Acid Alkyl Ester Derivatives as Valuable Antitubercular Chemotypes, Category: chlorides-buliding-blocks, the main research area is arylethenylisoxazolecarboxylic acid stereoselective preparation tuberculosis antituberculosis structure activity; bromomethylisoxazole triphenylphosphine aldehyde Wittig olefination.

Tuberculosis (TB), mostly caused by Mycobacterium tuberculosis (Mtb), is one of the leading causes of death from infectious disease worldwide. Its coinfection with HIV and the emergence of multidrug-resistant TB (MDR-TB) and extensively drug-resistant TB (XDR-TB) strains have further worsened the TB pandemic. Despite its global impact, TB is considered a neglected disease and no new anti-TB therapeutics have been introduced over the last four decades. The nonreplicating persistent form of TB (NRP-TB) is responsible for the length of the treatment and is the putative cause of treatment failure. Therefore, new anti-TB agents, which are active against both the replicating form of Mtb (R-TB) and NRP-TB, are urgently needed. The synthesis and structure-activity relationships (SAR) of a series of 5-[(E)-2-arylethenyl]-3-isoxazolecarboxylic acid alkyl esters e.g. I, as potent anti-TB agents are reported. Several compounds had submicromolar min. inhibitory concentrations (MIC) against R-TB and were active against NRP-TB in the low micromolar range, thus representing attractive lead compounds for the possible development of new anti-TB agents.

Journal of Medicinal Chemistry published new progress about Aldehydes Role: RCT (Reactant), RACT (Reactant or Reagent). 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

Ruan, Jiwu published the artcileDirect Synthesis of 1-Indanones via Pd-Catalyzed Olefination and Ethylene Glycol-Promoted Aldol-Type Annulation Cascade, COA of Formula: C8H6ClFO, the main research area is indanone preparation reaction mechanism; arylhalide butylvinylether olefination palladium catalyst; aldol annulation ethylene glycol promoter.

A wide range of multisubstituted 1-indanones, e.g., I of potential pharmaceutical use were synthesized in a one-pot fashion in moderate to excellent yields via palladium catalysis in ethylene glycol. The Heck reaction first installs an enol functionality on the aromatic ring; this is followed by an ethylene glycol promoted aldol-type annulation with a neighboring carbonyl group, resulting in the formation of various 1-indanones.

Organic Letters published new progress about Alkyl vinyl ethers Role: RCT (Reactant), RACT (Reactant or Reagent). 286474-59-7 belongs to class chlorides-buliding-blocks, name is 6-Chloro-2-fluoro-3-methylbenzaldehyde, and the molecular formula is C8H6ClFO, COA of Formula: C8H6ClFO.

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