4-amino-6-(trifluoromethyl)quinoline-3-carboxylic acid

• ChemBase编号: 124166
• 分子式: C11H7F3N2O2
• 平均质量: 256.1806896
• 单一同位素质量: 256.04596213
• SMILES: c1(c(c2cc(C(F)(F)F)ccc2nc1)N)C(=O)O
• Canonical SMILES: OC(=O)c1cnc2c(c1N)cc(cc2)C(F)(F)F
• InChI: InChI=1S/C11H7F3N2O2/c12-11(13,14)5-1-2-8-6(3-5)9(15)7(4-16-8)10(17)18/h1-4H,(H2,15,16)(H,17,18)
• InChIKey: KSYFZAMZMXPMQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-amino-6-(trifluoromethyl)quinoline-3-carboxylic acid
• IUPAC传统名: 4-amino-6-(trifluoromethyl)quinoline-3-carboxylic acid
• 别名: 4-amino-6-(trifluoromethyl)quinoline-3-carboxylic acid

登记号

• PubChem SID: 162218519
• PubChem CID: 46397728

理论计算性质

• Acid pKa: 2.9441347
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9195895
• LogD (pH = 7.4): 0.84790117
• Log P: 0.91690755
• 摩尔折射率: 57.9096 cm^3
• 极化性: 21.57337 Å^3
• 极化表面积: 76.21 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true