5-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazole-3-carboxylic acid

• ChemBase编号: 284269
• 分子式: C10H5F3N2O3
• 平均质量: 258.1535096
• 单一同位素质量: 258.02522669
• SMILES: c1(nc(on1)c1c(C(F)(F)F)cccc1)C(=O)O
• Canonical SMILES: OC(=O)c1noc(n1)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C10H5F3N2O3/c11-10(12,13)6-4-2-1-3-5(6)8-14-7(9(16)17)15-18-8/h1-4H,(H,16,17)
• InChIKey: ZHYBAGAOAXOMKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazole-3-carboxylic acid
• IUPAC传统名: 5-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazole-3-carboxylic acid
• 别名: 5-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazole-3-carboxylic acid

登记号

• MDL号: MFCD09027680
• PubChem SID: 180669800
• PubChem CID: 53418215

理论计算性质

• Acid pKa: 3.5081174
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.008303
• LogD (pH = 7.4): -0.42109576
• Log P: 2.993791
• 摩尔折射率: 64.6665 cm^3
• 极化性: 19.529234 Å^3
• 极化表面积: 76.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.864

产品相关信息

• 纯度: 95%