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

• ChemBase编号: 25384
• 分子式: C19H17NO2
• 平均质量: 291.34378
• 单一同位素质量: 291.12592879
• SMILES: n1c2c(c(cc1c1cc(c(cc1)C)C)C(=O)O)cccc2C
• Canonical SMILES: Cc1cc(ccc1C)c1cc(C(=O)O)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C19H17NO2/c1-11-7-8-14(9-13(11)3)17-10-16(19(21)22)15-6-4-5-12(2)18(15)20-17/h4-10H,1-3H3,(H,21,22)
• InChIKey: GLZQMZIZJACQKF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD03075226
• PubChem SID: 160988691
• PubChem CID: 842986

理论计算性质

• Acid pKa: 3.5890138
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4451313
• LogD (pH = 7.4): 2.0112355
• Log P: 5.361823
• 摩尔折射率: 87.1233 cm^3
• 极化性: 35.614143 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