2-(2,5-dimethylphenyl)-6-methylquinoline-4-carboxylic acid

• ChemBase编号: 25348
• 分子式: C19H17NO2
• 平均质量: 291.34378
• 单一同位素质量: 291.12592879
• SMILES: c1(nc2c(c(c1)C(=O)O)cc(cc2)C)c1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)c1nc2ccc(cc2c(c1)C(=O)O)C)C
• InChI: InChI=1S/C19H17NO2/c1-11-4-6-13(3)14(8-11)18-10-16(19(21)22)15-9-12(2)5-7-17(15)20-18/h4-10H,1-3H3,(H,21,22)
• InChIKey: GJFHVJHGNWFJFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethylphenyl)-6-methylquinoline-4-carboxylic acid
• IUPAC传统名: 2-(2,5-dimethylphenyl)-6-methylquinoline-4-carboxylic acid
• 别名: 2-(2,5-Dimethylphenyl)-6-methylquinoline-4-carboxylic acid

登记号

• MDL号: MFCD03074060
• PubChem SID: 160988655
• PubChem CID: 3501954

理论计算性质

• Acid pKa: 3.5817304
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4414964
• LogD (pH = 7.4): 2.009952
• Log P: 5.361823
• 摩尔折射率: 87.1233 cm^3
• 极化性: 35.61356 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