2-(4-methyl-2-phenylquinolin-3-yl)acetic acid hydrochloride

• ChemBase编号: 258326
• 分子式: C18H16ClNO2
• 平均质量: 313.77814
• 单一同位素质量: 313.08695644
• SMILES: c1(c(nc2c(c1C)cccc2)c1ccccc1)CC(=O)O.Cl
• Canonical SMILES: OC(=O)Cc1c(nc2c(c1C)cccc2)c1ccccc1.Cl
• InChI: InChI=1S/C18H15NO2.ClH/c1-12-14-9-5-6-10-16(14)19-18(15(12)11-17(20)21)13-7-3-2-4-8-13;/h2-10H,11H2,1H3,(H,20,21);1H
• InChIKey: OQQCFDHQVZNSEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-2-phenylquinolin-3-yl)acetic acid hydrochloride
• IUPAC传统名: (4-methyl-2-phenylquinolin-3-yl)acetic acid hydrochloride
• 别名: (4-methyl-2-phenylquinolin-3-yl)acetic acid hydrochloride

登记号

• MDL号: MFCD11731223
• PubChem SID: 164314236
• PubChem CID: 42914803

理论计算性质

• Acid pKa: 4.906161
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.400599
• LogD (pH = 7.4): 1.6627879
• Log P: 3.715595
• 摩尔折射率: 81.0923 cm^3
• 极化性: 33.946888 Å^3
• 极化表面积: 50.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 244 - 246°C
• 疏水性(logP): 3.548

产品相关信息

• 纯度: 95%