Tag: M.W=150-200

Wang, Qi published the artcilePalladium-catalyzed aminocarbonylative cyclization of benzyl chlorides with 2-nitroaryl alkynes to construct indole derivatives, Related Products of chlorides-buliding-blocks, the publication is Molecular Catalysis (2022), 112302, database is CAplus.

A palladium-catalyzed aminocarbonylative cyclization of benzyl chlorides RCH₂Cl (R = Ph, 3,5-dichlorophenyl, naphthalen-1-yl, etc.) with 2-nitroaryl alkynes 2-NO₂-4-R¹-5-R²C₆H₂CCR³ (R¹ = H, Me, F; R² = H, Cl; R³ = Ph, n-Bu, cyclopropyl, etc.) has been developed for the rapid construction of indole skeletons I. The reaction utilized nitroarenes as the nitrogen source, Mo(CO)₆ as both the CO surrogate and the reductant to furnish various indole derivatives I in moderate to high yields.

Molecular Catalysis 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 C4H10BBrO2, Related Products of chlorides-buliding-blocks.

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

Wang, Qi published the artcileAdditive-Controlled Divergent Synthesis of Indole and 4H-Benzo[d][1,3]oxazine Derivatives: Palladium-Catalyzed Carbonylative Cyclization of 2-Alkynylanilines and Benzyl Chlorides, Quality Control of 939-99-1, the publication is Journal of Organic Chemistry, database is CAplus and MEDLINE.

A palladium-catalyzed divergent carbonylative synthesis of indoles and 4H-benzo[d][1,3]oxazines from 2-alkynylanilines and benzyl chlorides with benzene-1,3,5-triyl triformate (TFBen) as the CO source was developed. The reaction using AlCl₃ as the additive produced various indoles in high yields, while a series of 4H-benzo[d][1,3]oxazines were achieved in moderate yields with AcOH as the additive.

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 C13H14N2O, Quality Control of 939-99-1.

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

Sameshima, Tomoya published the artcileDiscovery of an Irreversible and Cell-Active BCL6 Inhibitor Selectively Targeting Cys53 Located at the Protein-Protein Interaction Interface, Recommanded Product: 3-Chloro-4-fluoronitrobenzene, the publication is Biochemistry (2018), 57(8), 1369-1379, database is CAplus and MEDLINE.

B-cell lymphoma 6 (BCL6) is the most frequently involved oncogene in diffuse large B-cell lymphomas (DLBCLs). BCL6 shows potent transcriptional repressor activity through interactions with its corepressors, such as BCL6 corepressor (BCOR). The inhibition of the protein-protein interaction (PPI) between BCL6 and its corepressors suppresses the growth of BCL6-dependent DLBCLs, thus making BCL6 an attractive drug target for lymphoma treatments. However, potent small-mol. PPI inhibitor identification remains challenging because of the lack of deep cavities at PPI interfaces. This paper reports the discovery of a potent, cell-active, small-mol. BCL6 inhibitor, BCL6-i (8), that operates through irreversible inhibition. First, we synthesized an irreversible lead compound 4, which targets Cys53 in a cavity on the BCL6 BTB domain dimer by introducing an irreversible warhead to a high-throughput screening hit compound 1. Further chem. optimization of 4 based on kinact/KI evaluation produced BCL6-i with a kinact/KI value of 1.9 × 104 M-1s-1, corresponding to a 670-fold improvement in potency compared to 4. By exploiting the property of irreversible inhibition, engagement of BCL6-i to intracellular BCL6 was confirmed. BCL6-i showed intracellular PPI inhibitory activity between BCL6 and its corepressors, thus resulting in BCL6-dependent DLBCL cell-growth inhibition. BCL6-i is a cell-active chem. probe with the most potent BCL6 inhibitory activity reported to date. The discovery process of BCL6-i illustrates the utility of irreversible inhibition for identifying potent chem. probes for intractable target proteins.

Biochemistry 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

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

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, Recommanded Product: 3-Chlorobenzylchloride, 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 620-20-2. 620-20-2 belongs to chlorides-buliding-blocks, auxiliary class Chloride,Benzyl chloride,Benzene, name is 3-Chlorobenzylchloride, and the molecular formula is C7H8BNO4, Recommanded Product: 3-Chlorobenzylchloride.

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

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

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, HPLC of Formula: 620-20-2, 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 620-20-2. 620-20-2 belongs to chlorides-buliding-blocks, auxiliary class Chloride,Benzyl chloride,Benzene, name is 3-Chlorobenzylchloride, and the molecular formula is C7H6Cl2, HPLC of Formula: 620-20-2.

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, HPLC of Formula: 620-20-2, 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 620-20-2. 620-20-2 belongs to chlorides-buliding-blocks, auxiliary class Chloride,Benzyl chloride,Benzene, name is 3-Chlorobenzylchloride, and the molecular formula is C7H6Cl2, HPLC of Formula: 620-20-2.

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