1092400-82-2

Basic information

• Product Name: 3-(5-(Trifluoromethyl)-1,2,4-oxadiazol-3-yl)benzoicacid
• Synonyms: 3-(5-(Trifluoromethyl)-1,2,4-oxadiazol-3-yl)benzoicacid;thiophene-2,5-diyldiMethanol;-1,2,4-oxadiazol-3-yl);3-(5-(Trifluoromethyl)
• CAS NO: 1092400-82-2
• Molecular Formula: C₁₀H₅F₃N₂O₃
• Molecular Weight: 258.1535096
• Mol File: 1092400-82-2.mol
• Article Data: 5

Chemical Properties

• Melting Point: 114-117℃
• Boiling Point: 365℃
• Flash Point: 175℃
• Appearance: white crystal powder
• Density: 1.45
• Storage Temp.: 2-8°C
• PKA: 3.54±0.10(Predicted)
• CAS DataBase Reference: 3-(5-(Trifluoromethyl)-1,2,4-oxadiazol-3-yl)benzoicacid(CAS DataBase Reference)
• NIST Chemistry Reference: 3-(5-(Trifluoromethyl)-1,2,4-oxadiazol-3-yl)benzoicacid(1092400-82-2)
• EPA Substance Registry System: 3-(5-(Trifluoromethyl)-1,2,4-oxadiazol-3-yl)benzoicacid(1092400-82-2)

Safety Data

• Hazardous Substances Data: 1092400-82-2(Hazardous Substances Data)

Usage

General Description

3-(5-(Trifluoromethyl)-1,2,4-oxadiazol-3-yl)benzoic acid is a chemical compound with the molecular formula C10H5F3N2O3. It is a derivative of benzoic acid and contains a 1,2,4-oxadiazole ring with a trifluoromethyl substituent. 3-(5-(Trifluoromethyl)-1,2,4-oxadiazol-3-yl)benzoicacid has potential applications in the pharmaceutical industry, as it may exhibit biological activity due to its structure. The trifluoromethyl group can also influence the compound's physical and chemical properties. Further research and testing are necessary to fully understand the potential uses and effects of 3-(5-(Trifluoromethyl)-1,2,4-oxadiazol-3-yl)benzoic acid.

Upstream product

• 199447-10-4 3-(N'-hydroxycarbamimidoyl)benzoic acid 
• 407-25-0 trifluoroacetic anhydride 

Downstream Products

• 1314890-39-5 N-((4-(4-phenylthiophen-2-yl)tetrahydro-2H-pyran-4-yl)methyl)-3-(5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl)benzamide 
• 1314891-22-9 (N-(2-methyl-2-(2-phenyloxazol-4-yl)propyl)-3-(5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl)benzamide) 
• 1314890-57-7 N-((4-(4-(pyridin-2-yl)thiazol-2-yl)tetrahydro-2H-pyran-4-yl)methyl)-3-(5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl)benzamide 
• 1314890-44-2 N-((4-(2-phenylthiazol-4-yl)tetrahydro-2H-pyran-4-yl)methyl)-3-(5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl)benzamide 
• 1314890-36-2 1-(4-(4-phenylthiazol-2-yl)tetrahydro-2H-pyran-4-yl)-N-(3-(5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl)benzyl)methanamine 
• 1314891-23-0 2-(2-(4-fluorophenyl)oxazol-4-yl)-2-methyl-N-(3-(5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl)benzyl)propan-1-amine 
• 1314891-59-2 N-(2-(4-(4-fluorophenyl)thiazol-2-yl)propyl)-3-(5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl)benzamide 

Relevant articles and documents

Structurally Diverse Histone Deacetylase Photoreactive Probes: Design, Synthesis, and Photolabeling Studies in Live Cells and Tissue

Histone deacetylase (HDAC) activity is modulated in vivo by post-translational modifications and formation of multiprotein complexes. Novel chemical tools to study how these factors affect engagement of HDAC isoforms by HDAC inhibitors (HDACi) in cells and tissues are needed. In this study, a synthetic strategy to access chemically diverse photoreactive probes (PRPs) was developed and used to prepare seven novel HDAC PRPs 9–15. The class I HDAC isoform engagement by PRPs was determined in biochemical assays and photolabeling experiments in live SET-2, HepG2, HuH7, and HEK293T cell lines and in mouse liver tissue. Unlike the HDAC protein abundance and biochemical activity against recombinant HDACs, the chemotype of the PRPs and the type of cells were key in defining the engagement of HDAC isoforms in live cells. Our findings suggest that engagement of HDAC isoforms by HDACi in vivo may be substantially modulated in a cell- and tissue-type-dependent manner.

COMPOUNDS AND METHODS for the inhibition of HDAC

Disclosed are compounds having the formula: wherein X1, X2, X3, R1, R2, R3, R4, Y, A, Z, L and n are as defined herein, and methods of making and using the same.

Design, synthesis, and biological evaluation of N-carboxyphenylpyrrole derivatives as potent HIV fusion inhibitors targeting gp41

On the basis of the structures of small-molecule hits targeting the HIV-1 gp41, N-(4-carboxy-3-hydroxy)phenyl-2,5-dimethylpyrrole (2, NB-2), and N-(3-carboxy-4-chloro)phenylpyrrole (A1, NB-64), 42 N-carboxyphenylpyrrole derivatives in two categories (A and B series) were designed and synthesized. We found that 11 compounds exhibited promising anti-HIV-1 activity at micromolar level and their antiviral activity was correlated with their inhibitory activity on gp41 six-helix bundle formation, suggesting that these compounds block HIV fusion and entry by disrupting gp41 core formation. The structure-activity relationship and molecular docking analysis revealed that the carboxyl group could interact with either Arg579 or Lys574 to form salt bridges and two methyl groups on the pyrrole ring were favorable for interaction with the residues in gp41 pocket. The most active compound, N-(3-carboxy-4-hydroxy)phenyl-2,5-dimethylpyrrole (A12), partially occupied the deep hydrophobic pocket, suggesting that enlarging the molecular size of A12 could improve its binding affinity and anti-HIV-1 activity for further development as a small-molecule HIV fusion and entry inhibitor.