Category: 350-30-1

Chen, Jinyi published the artcileDensity, viscosity, and saturated vapour pressure of 3-chloro-4-fluoronitrobenzene and 3-chloro-2-fluoronitrobenzene, HPLC of Formula: 350-30-1, the publication is Journal of Chemical Thermodynamics (2021), 106337, database is CAplus.

D. and viscosity data of pure 3-chloro-4-fluoronitrobenzene and 3-chloro-2-fluoronitrobenzene were obtained in temperature range from 318.15 K to 348.15 K at the local atm. pressure of 99.7 kPa. The value of corresponding saturated vapor pressure of two isomers were determined in the temperature range of 409 K to 517 K. The relationship between temperature and d. can be well correlated by the linear equation. The viscosity data was well described by the Litovitz, Ghatee, VFT, and Andrade equations, and the calculated value by the VFT equation is consistent with the measured data. Both the Antoine and Riedel equations can accurately describe the relationship between saturated vapor pressure and temperature of 3-chloro-4-fluoronitrobenzene and 3-chloro-2-fluoronitrobenzene, which can meet the requirements for chem. design. In addition, the thermal expansion coefficient was determined based on the d. data, and the molar vaporisation enthalpy of two isomers was evaluated using the Clausius-Clapeyron equation.

Journal of Chemical Thermodynamics published new progress about 350-30-1. 350-30-1 belongs to chlorides-buliding-blocks, auxiliary class Fluoride,Chloride,Nitro Compound,Benzene, name is 3-Chloro-4-fluoronitrobenzene, and the molecular formula is C6H3ClFNO2, HPLC of Formula: 350-30-1.

Referemce:
https://en.wikipedia.org/wiki/Chloride,
Chlorides – an overview | ScienceDirect Topics

Carcache, David A. published the artcileOptimizing a Weakly Binding Fragment into a Potent RORγt Inverse Agonist with Efficacy in an in Vivo Inflammation Model, Application of 3-Chloro-4-fluoronitrobenzene, the publication is Journal of Medicinal Chemistry (2018), 61(15), 6724-6735, database is CAplus and MEDLINE.

The transcription factor RORγt is an attractive drug-target due to its role in the differentiation of IL-17 producing Th17 cells that play a critical role in the etiopathol. of several autoimmune diseases. Identification of starting points for RORγt inverse agonists with good properties has been a challenge. We report the identification of a fragment hit and its conversion into a potent inverse agonist through fragment optimization, growing and merging efforts. Further anal. of the binding mode revealed that inverse agonism was achieved by an unusual mechanism. In contrast to other reported inverse agonists, there is no direct interaction or displacement of helix 12 observed in the crystal structure. Nevertheless, compound 9 proved to be efficacious in a delayed-type hypersensitivity (DTH) inflammation model in rats.

Journal of Medicinal Chemistry published new progress about 350-30-1. 350-30-1 belongs to chlorides-buliding-blocks, auxiliary class Fluoride,Chloride,Nitro Compound,Benzene, name is 3-Chloro-4-fluoronitrobenzene, and the molecular formula is C6H3ClFNO2, Application of 3-Chloro-4-fluoronitrobenzene.

Referemce:
https://en.wikipedia.org/wiki/Chloride,
Chlorides – an overview | ScienceDirect Topics

Li, Shan published the artcileDiscovery of Hexahydrofuro[3,2-b]furans as New Kinase-Selective and Orally Bioavailable JAK3 Inhibitors for the Treatment of Leukemia Harboring a JAK3 Activating Mutant, COA of Formula: C6H3ClFNO2, the publication is Journal of Medicinal Chemistry (2022), 65(15), 10674-10690, database is CAplus and MEDLINE.

Janus kinase 3 (JAK3) is a potential target for the treatment of hematol. malignancies. Herein, we report the discovery of a series of new orally bioavailable irreversible JAK3 kinase inhibitors. The representative compound 12n (I) potently inhibited JAK3 kinase activity with an IC₅₀ value of 1.2 nM and was more than 900-fold selective over JAK1, JAK2, and Tyk2. Cell-based assays revealed that 12n significantly suppressed phosphorylation of JAK3 and the downstream effectors STAT3/5 and also robustly restrained proliferation of BaF3 cells transfected with JAK3^M511I activating mutation and human leukemia U937 cells harboring JAK3^M511I with IC₅₀ values of 22.9 and 20.2 nM, resp. More importantly, 12n showed reasonable pharmacokinetic (PK) properties, and oral administration of 12n at a dose of 50 mg/kg twice daily led to tumor regression in a U937 cell inoculated xenograft mouse model. Thus, 12n represents a promising lead compound for further optimization to discover new therapeutic agents for hematol. malignancies.

Journal of Medicinal Chemistry published new progress about 350-30-1. 350-30-1 belongs to chlorides-buliding-blocks, auxiliary class Fluoride,Chloride,Nitro Compound,Benzene, name is 3-Chloro-4-fluoronitrobenzene, and the molecular formula is C6H3ClFNO2, COA of Formula: C6H3ClFNO2.

Referemce:
https://en.wikipedia.org/wiki/Chloride,
Chlorides – an overview | ScienceDirect Topics

Jiang, Chengjun published the artcileChemoselective Transfer Hydrogenation of Nitroarenes Catalyzed by Highly Dispersed, Supported Nickel Nanoparticles, Name: 3-Chloro-4-fluoronitrobenzene, the publication is ACS Catalysis (2015), 5(8), 4814-4818, database is CAplus.

A recyclable highly dispersed Ni/SiO₂ catalyst was prepared by at. layer deposition. Chemoselective reduction of nitroarenes was studied using the prepared Ni/SiO₂ as the catalyst and hydrazine hydrate as a hydrogen donor. Different kinds of nitroarenes were converted to the corresponding anilines with high yields. The high activity of the catalysts could be a result of the highly dispersed Ni nanoparticles.

ACS Catalysis published new progress about 350-30-1. 350-30-1 belongs to chlorides-buliding-blocks, auxiliary class Fluoride,Chloride,Nitro Compound,Benzene, name is 3-Chloro-4-fluoronitrobenzene, and the molecular formula is C6H3ClFNO2, Name: 3-Chloro-4-fluoronitrobenzene.

Referemce:
https://en.wikipedia.org/wiki/Chloride,
Chlorides – an overview | ScienceDirect Topics

Singh, Kartikey published the artcileMetal- and Phenol-Free Synthesis of Biaryl Ethers: Access to Dibenzobistriazolo-1,4,7-oxadiazonines and Vancomycin-Like Glyco-Macrocycles as Antibacterial Agents, COA of Formula: C6H3ClFNO2, the publication is Journal of Organic Chemistry (2018), 83(24), 14882-14893, database is CAplus and MEDLINE.

An efficient synthesis of biaryl ethers, from electron-deficient aryl halides using NaH/DMSO under metal- and phenol-free conditions, has been achieved to access dibenzo-bistriazolo-1,4,7-oxadiazonines and vancomycin-like glyco-macrocycles. A 44-membered glyco-macrocycle showed promising activity against vancomycin-resistant Staphylococcus aureus (VRSA).

Journal of Organic Chemistry published new progress about 350-30-1. 350-30-1 belongs to chlorides-buliding-blocks, auxiliary class Fluoride,Chloride,Nitro Compound,Benzene, name is 3-Chloro-4-fluoronitrobenzene, and the molecular formula is C6H9N3O2S, COA of Formula: C6H3ClFNO2.

Referemce:
https://en.wikipedia.org/wiki/Chloride,
Chlorides – an overview | ScienceDirect Topics

Cheng, Hua published the artcileDiscovery of 1,2,4-triazole-1,3-disulfonamides as dual inhibitors of mitochondrial complex II and complex III, Related Products of chlorides-buliding-blocks, the publication is New Journal of Chemistry (2015), 39(9), 7281-7292, database is CAplus.

Respiratory chain succinate-ubiquinone oxidoreductase (SQR or complex II) and ubihydroquinone-cytochrome (cyt) c oxidoreductase (cyt bc₁ or complex III) have been demonstrated as the promising targets of numerous antibiotics and fungicides. As a continuation of our research work on the development of new fungicides, a series of 1,2,4-triazole-1,3-disulfonamide derivatives with dual functions targeting both SQR and cyt bc₁ were designed and synthesized by coupling diverse di-Ph ether moieties with triazolesulfonamide units. These newly synthesized compounds were characterized by elemental analyses, ¹H NMR and ESI-MS spectrometry. The in vitro assay indicated that most of the synthesized compounds displayed good inhibition against porcine succinate-cytochrome reductase (SCR) with IC₅₀ values ranging from 3.2 to 81.8 μM, revealing much higher activity than that of the com. control amisulbrom whose IC₅₀ value is 93.0 μM. Further evaluation against the resp. SQR and cyt bc₁ indicated that most compounds exhibited SQR-inhibiting activity as well as cyt bc₁-inhibiting activity, but the inhibition potency against SQR is much higher than that against cyt bc₁, showing that the SCR inhibition might be contributed greatly by the SQR inhibition. The further antibacterial evaluation against Xanthomonas oryzae pv. oryzae revealed that four compounds showed excellent potency at the concentration of 20 μg mL^-1. In particular, compounds (I) and (II) exhibited much better antibacterial activity than the com. control bismerthiazol in terms of their EC₅₀. Impressively, II has an EC₉₀ of 33.62 μg mL^-1, more than 10-fold higher than that of bismerthiazol.

New Journal of Chemistry published new progress about 350-30-1. 350-30-1 belongs to chlorides-buliding-blocks, auxiliary class Fluoride,Chloride,Nitro Compound,Benzene, name is 3-Chloro-4-fluoronitrobenzene, and the molecular formula is C6H3ClFNO2, Related Products of chlorides-buliding-blocks.

Referemce:
https://en.wikipedia.org/wiki/Chloride,
Chlorides – an overview | ScienceDirect Topics

Ishikawa, Tomoyasu published the artcileDesign and Synthesis of Novel Human Epidermal Growth Factor Receptor 2 (HER2)/Epidermal Growth Factor Receptor (EGFR) Dual Inhibitors Bearing a Pyrrolo[3,2-d]pyrimidine Scaffold, Recommanded Product: 3-Chloro-4-fluoronitrobenzene, the publication is Journal of Medicinal Chemistry (2011), 54(23), 8030-8050, database is CAplus and MEDLINE.

Dual inhibitors of human epidermal growth factor receptor 2 (HER2) and epidermal growth factor receptor (EGFR) have been investigated for breast, lung, gastric, prostate, and other cancers; one, lapatinib, is currently approved for breast cancer. To develop novel HER2/EGFR dual kinase inhibitors, we designed and synthesized pyrrolo[3,2-d]pyrimidine derivatives, e.g. I, capable of fitting into the receptors’ ATP binding site. Among the prepared compounds, I showed potent HER2 and EGFR (HER1) inhibitory activities as well as tumor growth inhibitory activity. The X-ray cocrystal structures of I with both HER2 and EGFR demonstrated that I interacts with the expected residues in their resp. ATP pockets. Furthermore, reflecting its good oral bioavailability, I exhibited potent in vivo efficacy in HER2-overexpressing tumor xenograft models. On the basis of these findings, we report I (TAK-285) as a promising candidate for clin. development as a novel HER2/EGFR dual kinase inhibitor.

Journal of Medicinal Chemistry published new progress about 350-30-1. 350-30-1 belongs to chlorides-buliding-blocks, auxiliary class Fluoride,Chloride,Nitro Compound,Benzene, name is 3-Chloro-4-fluoronitrobenzene, and the molecular formula is C6H3ClFNO2, Recommanded Product: 3-Chloro-4-fluoronitrobenzene.

Referemce:
https://en.wikipedia.org/wiki/Chloride,
Chlorides – an overview | ScienceDirect Topics

Schlapbach, Achim published the artcileN-aryl-piperidine-4-carboxamides as a novel class of potent inhibitors of MALT1 proteolytic activity, Formula: C6H3ClFNO2, the publication is Bioorganic & Medicinal Chemistry Letters (2018), 28(12), 2153-2158, database is CAplus and MEDLINE.

Starting from a weak screening hit, potent and selective inhibitors of the MALT1 protease function were elaborated. Advanced compounds displayed high potency in biochem. and cellular assays. Compounds showed activity in a mechanistic Jurkat T cell activation assay as well as in the B-cell lymphoma line OCI-Ly3, which suggests potential use of MALT1 inhibitors in the treatment of autoimmune diseases as well as B-cell lymphomas with a dysregulated NF-κB pathway. Initially, rat pharmacokinetic properties of this compound series were dominated by very high clearance which could be linked to amide cleavage. Using a rat hepatocyte assay a good in vitro-in vivo correlation could be established which led to the identification of compounds with improved PK properties.

Bioorganic & Medicinal Chemistry Letters published new progress about 350-30-1. 350-30-1 belongs to chlorides-buliding-blocks, auxiliary class Fluoride,Chloride,Nitro Compound,Benzene, name is 3-Chloro-4-fluoronitrobenzene, and the molecular formula is C6H3ClFNO2, Formula: C6H3ClFNO2.

Referemce:
https://en.wikipedia.org/wiki/Chloride,
Chlorides – an overview | ScienceDirect Topics

Vikas published the artcileDoes electron-correlation has any role in the quantitative structure-activity relationships?, Quality Control of 350-30-1, the publication is Journal of Molecular Graphics & Modelling (2013), 7-16, database is CAplus and MEDLINE.

For developing quant. structure-activity relationships (QSARs), quantum-mech. mol. descriptors based on the state-of-the-art quantum-mech. methods such as Hartree-Fock (HF) method and d.-functional theory (DFT), are now routinely employed. The validity of these quantum-mech. methods, however, rests on the accurate estimation of electron-correlation energy. This work analyses the role of electron-correlation, using correlation energy as a mol. descriptor, in the QSARs. In particular, QSAR models, for the mutagenic activity of a set of nitrated polycyclic aromatic hydrocarbons (nitro-PAHs), are examined for the role of electron-correlation through state-of-the-art external validation parameters such as concordance correlation coefficient and recently proposed predictive squared correlation coefficients, namely, Q²_F1, Q²_F2, and Q²_F3 etc. The electron-correlation contribution to the highest occupied and LUMO (HOMO/LUMO) energies is also analyzed. QSAR models based on the semi-empirical quantum-mech. methods like PM6 and RM1 are also compared. It is found that the models, developed using electron-correlation contribution of the quantum-mech. descriptors, are not only robust but also relatively more predictive than those developed with the HF and DFT descriptors. The latter are found to be even less reliable than PM6 and RM1 descriptors based models, which show comparable robustness and predictivity with those developed using electron correlation based descriptors. The external predictivity of model based on semi-empirical descriptors can be improved if electron-correlation contribution of the quantum-mech. descriptors is explicitly included in the model. This work reports the first-ever use of electron-correlation energy and its contribution to the HOMO/LUMO energies as mol. descriptors.

Journal of Molecular Graphics & Modelling published new progress about 350-30-1. 350-30-1 belongs to chlorides-buliding-blocks, auxiliary class Fluoride,Chloride,Nitro Compound,Benzene, name is 3-Chloro-4-fluoronitrobenzene, and the molecular formula is C15H12O8, Quality Control of 350-30-1.

Referemce:
https://en.wikipedia.org/wiki/Chloride,
Chlorides – an overview | ScienceDirect Topics

Akintola, Oluwafemi published the artcileIntrinsic Nucleophilicity of Inverting and Retaining Glycoside Hydrolases Revealed Using Carbasugar Glyco-Tools, Recommanded Product: 3-Chloro-4-fluoronitrobenzene, the publication is ACS Catalysis (2021), 11(15), 9377-9389, database is CAplus.

Hydrolyzes of cyclohexenyl-based carbasugars that mimic either α-D-glucose or α-D-galactose were explored with two Bacteroides thetaiotaomicron enzymes from glycoside hydrolase family 97: an inverting α-glucosidase (BtGH97a) and a retaining α-galactosidase (BtGH97b). Specifically, the kinetic data for the inverting α-glucosidase is consistent with the reaction giving a hydrolyzed inverted carbaglucose product by a mechanism that proceeds with little nucleophilic participation by the bound water mol. at the reaction transition state. The enzymic rate constant ratio for the Ph carbasugars contrasts with the corresponding kinetic data obtained using natural substrate Ph glycopyranosides. This modest difference in rate constants underscores our conclusion that retaining glycoside hydrolases may not have optimized the nucleophilicity of their active site nucleophiles with the result that the transition state free energies for formation and hydrolysis of the covalent enzyme intermediate are matched.

ACS Catalysis published new progress about 350-30-1. 350-30-1 belongs to chlorides-buliding-blocks, auxiliary class Fluoride,Chloride,Nitro Compound,Benzene, name is 3-Chloro-4-fluoronitrobenzene, and the molecular formula is C6H3ClFNO2, Recommanded Product: 3-Chloro-4-fluoronitrobenzene.

Referemce:
https://en.wikipedia.org/wiki/Chloride,
Chlorides – an overview | ScienceDirect Topics