2-(3,4-dimethylphenyl)-6-methylquinoline-4-carboxylic acid

• ChemBase编号: 25347
• 分子式: C19H17NO2
• 平均质量: 291.34378
• 单一同位素质量: 291.12592879
• SMILES: c1(c2c(nc(c1)c1cc(c(cc1)C)C)ccc(c2)C)C(=O)O
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)c1ccc(c(c1)C)C)C(=O)O
• InChI: InChI=1S/C19H17NO2/c1-11-4-7-17-15(8-11)16(19(21)22)10-18(20-17)14-6-5-12(2)13(3)9-14/h4-10H,1-3H3,(H,21,22)
• InChIKey: HAASHOWNRBQQMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dimethylphenyl)-6-methylquinoline-4-carboxylic acid
• IUPAC传统名: 2-(3,4-dimethylphenyl)-6-methylquinoline-4-carboxylic acid
• 别名: 2-(3,4-Dimethylphenyl)-6-methylquinoline-4-carboxylic acid

登记号

• MDL号: MFCD01885315
• PubChem SID: 160988654
• PubChem CID: 811773

理论计算性质

• Acid pKa: 3.5891669
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.441601
• LogD (pH = 7.4): 2.0100179
• Log P: 5.361823
• 摩尔折射率: 87.1233 cm^3
• 极化性: 35.612793 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