4-hydroxy-8-(trifluoromethoxy)quinoline-3-carboxylic acid

• ChemBase编号: 123759
• 分子式: C11H6F3NO4
• 平均质量: 273.1648496
• 单一同位素质量: 273.02489234
• SMILES: c1(c(c2c(nc1)c(OC(F)(F)F)ccc2)O)C(=O)O
• Canonical SMILES: OC(=O)c1cnc2c(c1O)cccc2OC(F)(F)F
• InChI: InChI=1S/C11H6F3NO4/c12-11(13,14)19-7-3-1-2-5-8(7)15-4-6(9(5)16)10(17)18/h1-4H,(H,15,16)(H,17,18)
• InChIKey: PAQOAIXSLIRCTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-8-(trifluoromethoxy)quinoline-3-carboxylic acid
• IUPAC传统名: 4-hydroxy-8-(trifluoromethoxy)quinoline-3-carboxylic acid
• 别名: 4-hydroxy-8-(trifluoromethoxy)quinoline-3-carboxylic acid

登记号

• MDL号: MFCD03407892
• PubChem SID: 162218112
• PubChem CID: 39732567

理论计算性质

• Acid pKa: 3.4602287
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5344594
• LogD (pH = 7.4): 0.1786563
• Log P: 3.5660295
• 摩尔折射率: 52.2867 cm^3
• 极化性: 21.893566 Å^3
• 极化表面积: 79.65 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

• 熔点: 259 - 261°C
• 疏水性(logP): 4.532

产品相关信息

• 纯度: 95%