4-hydroxy-5,7-bis(trifluoromethyl)quinoline-3-carboxylic acid

• ChemBase编号: 98270
• 分子式: C12H5F6NO3
• 平均质量: 325.1634192
• 单一同位素质量: 325.01736235
• SMILES: n1cc(c(c2c1cc(cc2C(F)(F)F)C(F)(F)F)O)C(=O)O
• Canonical SMILES: OC(=O)c1cnc2c(c1O)c(cc(c2)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C12H5F6NO3/c13-11(14,15)4-1-6(12(16,17)18)8-7(2-4)19-3-5(9(8)20)10(21)22/h1-3H,(H,19,20)(H,21,22)
• InChIKey: DCWNMQCUGHBNRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-5,7-bis(trifluoromethyl)quinoline-3-carboxylic acid
• IUPAC传统名: 4-hydroxy-5,7-bis(trifluoromethyl)quinoline-3-carboxylic acid
• 别名: 5,7-Bis(trifluoromethyl)-4-hydroxyquinoline-3-carboxylic acid

登记号

• MDL号: MFCD00269347
• PubChem SID: 162084720
• PubChem CID: 2736158

理论计算性质

• Acid pKa: 3.50084
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8761427
• LogD (pH = 7.4): 0.50836396
• Log P: 3.890615
• 摩尔折射率: 61.1638 cm^3
• 极化性: 22.686836 Å^3
• 极化表面积: 70.42 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant