Category: 939-99-1

Sun, Sheng-Xin published the artcileDesign, synthesis, antifungal evaluation, and molecular docking of novel 1,2,4-triazole derivatives containing oxime ether and cyclopropyl moieties as potential sterol demethylase inhibitors, Name: 1-(Chloromethyl)-4-(trifluoromethyl)benzene, the publication is New Journal of Chemistry (2021), 45(40), 18898-18907, database is CAplus.

In the search for novel sterol demethylase inhibitors (DMIs), a series of 1,2,4-triazole derivatives containing oxime ether and cyclopropyl moieties I (R = Ph, 2,4,6-trichlorophenyl, 2-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)benzen-1-yl, etc.) were designed using the bioactive substructure combination assisted by virtual mol. docking. The antifungal evaluation against Rhizoctonia solani (Rs), Fusarium graminearum (Fg), and Botrytis cinerea (Bc) indicated that most of the target compounds exhibited remarkable inhibitory activities against the above-mentioned tested fungi. Significantly, the compound I (R = 2,6-dichlorophenyl) exhibited outstanding anti-Fg activity with an EC₅₀ value of 1.22μg mL^-1 in vitro, and a protective effect of 59.45% in vivo at 200μg mL^-1. Further investigation revealed that compound I (R = 2,6-dichlorophenyl) evidently inhibited Fg spore germination and caused some wrinkles and dents on the surface of mycelia. Mol. docking showed that compound I (R = 2,6-dichlorophenyl) bound with the target protein FgCYP51 via coordination, hydrogen bonding and stacking interactions that were similar, but slightly different from the interactions of tebuconazole with FgCYP51. These research results suggested that the target compounds I are valuable for the further structural optimization of novel triazole fungicides.

New Journal of Chemistry published new progress about 939-99-1. 939-99-1 belongs to chlorides-buliding-blocks, auxiliary class Fluoride,Chloride,Benzyl chloride,Benzene, name is 1-(Chloromethyl)-4-(trifluoromethyl)benzene, and the molecular formula is C7H8BNO4, Name: 1-(Chloromethyl)-4-(trifluoromethyl)benzene.

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

Sun, Shengxin published the artcileNovel (Z)/(E)-1,2,4-triazole derivatives containing oxime ether moiety as potential ergosterol biosynthesis inhibitors: design, preparation, antifungal evaluation, and molecular docking, Computed Properties of 939-99-1, the publication is Molecular Diversity, database is CAplus and MEDLINE.

Inspired by the highly effective and broad-spectrum antifungal activity of ergosterol biosynthesis inhibitions, a series of novel 1,2,4-triazole derivatives containing oxime ether moiety I (R = H, 4-CH₃, 3-F, etc.) were constructed for screening the bioactivity against phytopathogenic fungi. The (Z)- and (E)-isomers of target compounds were successfully separated and identified by the spectroscopy and single crystal X-ray diffraction analyses. The bioassay results showed that the (Z)-isomers of target compounds possessed higher antifungal activity than the (E)-isomers. Strikingly, the compound (Z)-I (R = 4-CF₃) exhibited excellent antifungal activity against Rhizoctonia solani with the EC₅₀ value of 0.41 μg/mL in vitro and preventive effect of 94.58% in vivo at 200 μg/mL, which was comparable to the pos. control tebuconazole. The SEM observation indicated that the compound (Z)-I (R = 4-CF₃) caused the mycelial morphol. to become wizened and wrinkled. The mol. docking modes of (Z)-I and (E)-I (R = 4-CF₃) with the potential target protein RsCYP51 were especially compared. And the main interactions between ligands and amino acid residues were carefully analyzed to preliminarily explain the mechanism leading to the difference of activity between two isomers. The study provided a new lead mol. skeleton for developing novel triazole fungicides targeting ergosterol biosynthesis.

Molecular Diversity published new progress about 939-99-1. 939-99-1 belongs to chlorides-buliding-blocks, auxiliary class Fluoride,Chloride,Benzyl chloride,Benzene, name is 1-(Chloromethyl)-4-(trifluoromethyl)benzene, and the molecular formula is C7H11N, Computed Properties of 939-99-1.

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

Cao, Chao-tun published the artcileInfluence of substituent and push-pull effect on the chemical shifts of the carbon in bridging bond of 1-furyl/thienyl-2-arylethylene, Application In Synthesis of 939-99-1, the publication is Journal of Physical Organic Chemistry (2021), 34(4), e4160, database is CAplus.

Sixty-six samples of 1-furyl/thienyl-2-arylethylene model compounds XCH=CHArY (abbreviated XEBY) were synthesized. The NMR spectra (NMR) of model compounds were determined The chem. shift δ_C(X) and δ_C(Y) of the carbon atoms in bridging bond CH=CH which connected to the X group and the ArY group, resp., were confirmed with the two-dimensional NMR method. The effect of substituent on the δ_C(X) and δ_C(Y) was studied, meanwhile, the push-pull effect of substituent on Δδ_C = δ_C(Y) – δ_C(X) and δ_C(Y/X) = δ_C(Y)/δ_C(X) were discussed. The results show the following: (a) Both the δC(X) and δC(Y) are affected by excited-state substituent constant σCCexX of group X, Hammett constant σ(Y), and excited-state substituent constantσCCexY of group Y. The effect of σ(Y) on the δ_C(X) is pos., whereas that on the δ_C(Y) is neg. That is to say, the σ(Y) of group Y has an alternative influence on the δ_C(X) and δ_C(Y). (b) Compared with furyl, there is a p-d effect formed by the 3d orbit of S atom and the p electron of the π system in thienyl, which increase the chem. shift of the carbon atoms in bridging bond. (c) The push-pull effect between substituent X and Y is not only affected by the σ parameter but also related to the σ_CC^ex parameter, which results from the combined effect of the two parameters σ and σ_CC^ex. The observation of this paper provides a new perspective in understanding the push-pull effect of substituent.

Journal of Physical Organic Chemistry published new progress about 939-99-1. 939-99-1 belongs to chlorides-buliding-blocks, auxiliary class Fluoride,Chloride,Benzyl chloride,Benzene, name is 1-(Chloromethyl)-4-(trifluoromethyl)benzene, and the molecular formula is C8H6ClF3, Application In Synthesis of 939-99-1.

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

Cao, Chao-Tun published the artcileDetermination and application of the excited-state substituent constants of pyridyl and substituted phenyl groups, Recommanded Product: 1-(Chloromethyl)-4-(trifluoromethyl)benzene, the publication is Journal of Physical Organic Chemistry (2021), 34(9), e4246, database is CAplus.

Thirty six 1-pyridyl-2-arylethenes XCH=CHArY (abbreviated XAEY) were synthesized, in which, X is 2-pyridyl, 3-pyridyl and 4-pyridyl, and Y is OMe, Me, H, Br, Cl, F, CF₃, and CN. Their UV absorption spectra were measured in anhydrous ethanol, and their wavelengths of absorption maximum, λ_max, were recorded. Also, 234 λ_max values of 1-substituted phenyl-2-arylethylene compounds (XAEY, where X is substituted phenyl) were collected. The excited-state substituent constants of three pyridyl groups and 23 substituted Ph groups (a total of 26) were obtained by means of the curve-fitting method. Taking the λ_max values of 358 samples of bi-arylethene derivatives as a data set and 126 samples of bi-aryl Schiff bases (including nine compounds synthesized by this work (data not shown)) as another data set, quant. correlation analyses were performed by employing the obtained excited-state substituent constants as a parameter, and good results were obtained for the two data sets. The reliability of the obtained excited-state substituent constant values was verified. The results of this paper provided excited-state substituent constants for the studied compounds and application of optical properties of conjugated organic compounds containing aryl groups.

Journal of Physical Organic Chemistry published new progress about 939-99-1. 939-99-1 belongs to chlorides-buliding-blocks, auxiliary class Fluoride,Chloride,Benzyl chloride,Benzene, name is 1-(Chloromethyl)-4-(trifluoromethyl)benzene, and the molecular formula is C8H6ClF3, Recommanded Product: 1-(Chloromethyl)-4-(trifluoromethyl)benzene.

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

Kong, Deyu published the artcileOptimization of P2Y₁₂ Antagonist Ethyl 6-(4-((Benzylsulfonyl)carbamoyl)piperidin-1-yl)-5-cyano-2-methylnicotinate (AZD1283) Led to the Discovery of an Oral Antiplatelet Agent with Improved Druglike Properties, Synthetic Route of 939-99-1, the publication is Journal of Medicinal Chemistry (2019), 62(6), 3088-3106, database is CAplus and MEDLINE.

P2Y₁₂ antagonists are widely used as antiplatelet agents for the prevention and treatment of arterial thrombosis. Based on the scaffold of a known P2Y₁₂ antagonist AZD1283 (I), a series of novel bicyclic pyridine derivatives were designed and synthesized. The cyclization of the ester substituent on the pyridine ring to the ortho-Me group led to lactone analogs of AZD1283 that showed significantly enhanced metabolic stability in subsequent structure-pharmacokinetic relationship studies. The metabolic stability was further enhanced by adding a 4-Me substituent to the piperidinyl moiety. Compound II displayed potent inhibition of platelet aggregation in vitro as well as antithrombotic efficacy in a rat ferric chloride model. Moreover, II showed a safety profile that was superior to what was observed for clopidogrel in a rat tail-bleeding model. These results support the further evaluation of compound II as a promising drug candidate.

Journal of Medicinal Chemistry published new progress about 939-99-1. 939-99-1 belongs to chlorides-buliding-blocks, auxiliary class Fluoride,Chloride,Benzyl chloride,Benzene, name is 1-(Chloromethyl)-4-(trifluoromethyl)benzene, and the molecular formula is C8H6ClF3, Synthetic Route of 939-99-1.

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

Liu, Jian-Li published the artcilePalladium-catalyzed carbonylative cyclization of benzyl chlorides with anthranils for the synthesis of 3-arylquinolin-2(1H)-ones, COA of Formula: C8H6ClF3, the publication is Organic & Biomolecular Chemistry (2021), 19(16), 3584-3588, database is CAplus and MEDLINE.

An efficient carbonylative procedure for the synthesis of 3-arylquinoin-2(1H)-ones I (R¹ = H, 4-Me, 4-F, etc.) and II (R² = 6-OMe, 6-F, 6-Cl, etc.; R³ = H) has been established. Through a palladium-catalyzed aminocarbonylation of benzyl chlorides with anthranils, a variety of 3-arylquinoin-2(1H)-one products were obtained in moderate to excellent yields with good functional group tolerance.

Organic & Biomolecular Chemistry published new progress about 939-99-1. 939-99-1 belongs to chlorides-buliding-blocks, auxiliary class Fluoride,Chloride,Benzyl chloride,Benzene, name is 1-(Chloromethyl)-4-(trifluoromethyl)benzene, and the molecular formula is C8H6ClF3, COA of Formula: C8H6ClF3.

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

Du, Daohai published the artcileStructure-Guided Development of Small-Molecule PRC2 Inhibitors Targeting EZH2-EED Interaction, Name: 1-(Chloromethyl)-4-(trifluoromethyl)benzene, the publication is Journal of Medicinal Chemistry (2021), 64(12), 8194-8207, database is CAplus and MEDLINE.

The cocrystal structure of EZH2-embryonic ectoderm development (EED) in complex with astemizole at 2.15 Å was reported. The structure elucidated the detailed binding mode of astemizole to EED and provided a structure-guided design for the discovery of a novel EZH2-EED interaction inhibitor, DC-PRC2in-01 I, with an affinity Kd of 4.56μM. DC-PRC2in-01 I destabilized the PRC2 complex, thereby leading to the degradation of PRC2 core proteins and the decrease of global H3K27me3 levels in cancer cells. The proliferation of PRC2-driven lymphomas cells was effectively inhibited, and the cell cycle was arrested in the G0/G1 phase. Together, these data demonstrated that DC-PRC2in-01 I could be an effective chem. probe for investigating the PRC2-related physiol. and pathol. and providing a promising chem. scaffold for further development.

Journal of Medicinal Chemistry published new progress about 939-99-1. 939-99-1 belongs to chlorides-buliding-blocks, auxiliary class Fluoride,Chloride,Benzyl chloride,Benzene, name is 1-(Chloromethyl)-4-(trifluoromethyl)benzene, and the molecular formula is C8H6ClF3, Name: 1-(Chloromethyl)-4-(trifluoromethyl)benzene.

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

Yu, Yi published the artcileElectrochemical Sulfoxidation of Thiols and Alkyl Halides, Quality Control of 939-99-1, the publication is Journal of Organic Chemistry (2022), 87(10), 6942-6950, database is CAplus and MEDLINE.

A green and efficient electrochem. sulfoxidation via the use of readily available materials, i.e., thiols and alkyl halides was reported. The simple operation, mild conditions and broad substrate scope render this protocol potentially applicable for the preparation of diverse synthetically significant sulfoxides RSOCH₂R¹ [R = i-Pr, 4-FC₆H₄, 4-ClC₆H₄, etc.; R¹ = (CH₂)₂CH₃, Ph, 3-MeOC₆H₄, etc.].

Journal of Organic Chemistry published new progress about 939-99-1. 939-99-1 belongs to chlorides-buliding-blocks, auxiliary class Fluoride,Chloride,Benzyl chloride,Benzene, name is 1-(Chloromethyl)-4-(trifluoromethyl)benzene, and the molecular formula is C21H24O8, Quality Control of 939-99-1.

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

Liu, Congxing published the artcileNewly developed CK1-specific inhibitors show specifically stronger effects on CK1 mutants and colon cancer cell lines, Recommanded Product: 1-(Chloromethyl)-4-(trifluoromethyl)benzene, the publication is International Journal of Molecular Sciences (2019), 20(24), 6184, database is CAplus and MEDLINE.

Protein kinases of the CK1 family can be involved in numerous physiol. and pathophysiol. processes. Dysregulated expression and/or activity as well as mutation of CK1 isoforms have previously been linked to tumorigenesis. Among all neoplastic diseases, colon and rectal cancer (CRC) represent the fourth leading cause of cancer related deaths. Since mutations in CK1δ previously found in CRC patients exhibited increased oncogenic features, inhibition of CK1δ is supposed to have promising therapeutic potential for tumors, which present overexpression or mutations of this CK1 isoform. Therefore, it is important to develop new small mol. inhibitors exhibiting higher affinity toward CK1δ mutants. In the present study, we first characterized the kinetic properties of CK1δ mutants, which were detected in different tumor entities. Subsequently, we characterized the ability of several newly developed IWP-based inhibitors to inhibit wild type and CK1δ mutants and we furthermore analyzed their effects on growth inhibition of various cultured colon cancer cell lines. Our results indicate, that these compounds represent a promising base for the development of novel CRC therapy concepts.

International Journal of Molecular Sciences published new progress about 939-99-1. 939-99-1 belongs to chlorides-buliding-blocks, auxiliary class Fluoride,Chloride,Benzyl chloride,Benzene, name is 1-(Chloromethyl)-4-(trifluoromethyl)benzene, and the molecular formula is C8H6ClF3, Recommanded Product: 1-(Chloromethyl)-4-(trifluoromethyl)benzene.

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

Cai, Wen-Qiang published the artcileNi-Catalyzed Enantioselective Benzylation of Secondary Phosphine Oxide, Safety of 1-(Chloromethyl)-4-(trifluoromethyl)benzene, the publication is Organic Letters (2022), 24(5), 1258-1262, database is CAplus and MEDLINE.

A nickel-catalyzed benzylic substitution of secondary phosphine oxide was described, affording the dialkylated P-stereogenic tertiary phosphine oxides with high to excellent enantioselectivities. The reaction was performed under mild conditions with com. available benzyl chlorides and bench stable secondary phosphine oxides, exhibiting broad functional group tolerance. It represented a practical example for the preparation of P-stereogenic phosphine compounds

Organic Letters published new progress about 939-99-1. 939-99-1 belongs to chlorides-buliding-blocks, auxiliary class Fluoride,Chloride,Benzyl chloride,Benzene, name is 1-(Chloromethyl)-4-(trifluoromethyl)benzene, and the molecular formula is C8H6ClF3, Safety of 1-(Chloromethyl)-4-(trifluoromethyl)benzene.

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