7-chloro-2-(3,4-dimethylphenyl)-8-methylquinoline-4-carboxylic acid

• ChemBase编号: 25583
• 分子式: C19H16ClNO2
• 平均质量: 325.78884
• 单一同位素质量: 325.08695644
• SMILES: c12nc(cc(c1ccc(c2C)Cl)C(=O)O)c1cc(c(cc1)C)C
• Canonical SMILES: Cc1cc(ccc1C)c1cc(C(=O)O)c2c(n1)c(C)c(cc2)Cl
• InChI: InChI=1S/C19H16ClNO2/c1-10-4-5-13(8-11(10)2)17-9-15(19(22)23)14-6-7-16(20)12(3)18(14)21-17/h4-9H,1-3H3,(H,22,23)
• InChIKey: PQJXCQMMSKMAMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-2-(3,4-dimethylphenyl)-8-methylquinoline-4-carboxylic acid
• IUPAC传统名: 7-chloro-2-(3,4-dimethylphenyl)-8-methylquinoline-4-carboxylic acid
• 别名: 7-Chloro-2-(3,4-dimethylphenyl)-8-methylquinoline-4-carboxylic acid

登记号

• MDL号: MFCD03422149
• PubChem SID: 160988890
• PubChem CID: 3966299

理论计算性质

• Acid pKa: 3.5803845
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.049949
• LogD (pH = 7.4): 2.6155133
• Log P: 5.965868
• 摩尔折射率: 91.9281 cm^3
• 极化性: 37.411148 Å^3
• 极化表面积: 50.19 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false