3-(2-hydroxy-4,6-dimethylquinolin-3-yl)propanoic acid

• ChemBase编号: 13359
• 分子式: C14H15NO3
• 平均质量: 245.2738
• 单一同位素质量: 245.10519335
• SMILES: c1(ccc2c(c1)c(c(c(n2)O)CCC(=O)O)C)C
• Canonical SMILES: OC(=O)CCc1c(O)nc2c(c1C)cc(cc2)C
• InChI: InChI=1S/C14H15NO3/c1-8-3-5-12-11(7-8)9(2)10(14(18)15-12)4-6-13(16)17/h3,5,7H,4,6H2,1-2H3,(H,15,18)(H,16,17)
• InChIKey: IAMHBULUYWCXRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxy-4,6-dimethylquinolin-3-yl)propanoic acid
• IUPAC传统名: 3-(2-hydroxy-4,6-dimethylquinolin-3-yl)propanoic acid
• 别名: 3-(2-hydroxy-4,6-dimethylquinolin-3-yl)propanoic acid; 3-(2-Hydroxy-4,6-dimethyl-quinolin-3-yl)-propionic acid

登记号

• MDL号: MFCD00745448
• PubChem SID: 160976666
• PubChem CID: 2063579

理论计算性质

• Acid pKa: 4.334489
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.338497
• LogD (pH = 7.4): 0.5932187
• Log P: 3.5309525
• 摩尔折射率: 68.2647 cm^3
• 极化性: 27.10228 Å^3
• 极化表面积: 70.42 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 分类: Rare Derivatives of Natural Compounds