8-fluoro-2-hydroxy-6-methylquinoline-4-carboxylic acid

• ChemBase编号: 248046
• 分子式: C11H8FNO3
• 平均质量: 221.1845232
• 单一同位素质量: 221.04882134
• SMILES: c12c(nc(cc1C(=O)O)O)c(cc(c2)C)F
• Canonical SMILES: Cc1cc(F)c2c(c1)c(cc(n2)O)C(=O)O
• InChI: InChI=1S/C11H8FNO3/c1-5-2-6-7(11(15)16)4-9(14)13-10(6)8(12)3-5/h2-4H,1H3,(H,13,14)(H,15,16)
• InChIKey: FCKDWQYMDFBQMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-2-hydroxy-6-methylquinoline-4-carboxylic acid
• IUPAC传统名: 8-fluoro-2-hydroxy-6-methylquinoline-4-carboxylic acid
• 别名: 8-fluoro-2-hydroxy-6-methylquinoline-4-carboxylic acid

登记号

• MDL号: MFCD16167598
• PubChem SID: 164303956
• PubChem CID: 62041145

理论计算性质

• Acid pKa: 3.5606449
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8021971
• LogD (pH = 7.4): -0.6208942
• Log P: 2.735499
• 摩尔折射率: 54.7875 cm^3
• 极化性: 21.348839 Å^3
• 极化表面积: 70.42 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 337 - 339°C
• 疏水性(logP): 3.2

产品相关信息

• 纯度: 95%