3-(4-hydroxy-2-methylquinolin-3-yl)propanoic acid

• ChemBase编号: 18151
• 分子式: C13H13NO3
• 平均质量: 231.24722
• 单一同位素质量: 231.08954328
• SMILES: c1(c(c2c(nc1C)cccc2)O)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1c(C)nc2c(c1O)cccc2
• InChI: InChI=1S/C13H13NO3/c1-8-9(6-7-12(15)16)13(17)10-4-2-3-5-11(10)14-8/h2-5H,6-7H2,1H3,(H,14,17)(H,15,16)
• InChIKey: BNIWIJDVILLJEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-hydroxy-2-methylquinolin-3-yl)propanoic acid
• IUPAC传统名: 3-(4-hydroxy-2-methylquinolin-3-yl)propanoic acid
• 别名: 3-(4-Hydroxy-2-methyl-quinolin-3-yl)-propionic acid; 3-(4-hydroxy-2-methylquinolin-3-yl)propanoic acid

登记号

• CAS号: 22609-25-2
• MDL号: MFCD00484435
• PubChem SID: 160981458
• PubChem CID: 304603

理论计算性质

• Acid pKa: 4.260189
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7505665
• LogD (pH = 7.4): -0.97147155
• Log P: 1.793678
• 摩尔折射率: 62.4603 cm^3
• 极化性: 25.337734 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: Derivatives & analogs of Natural Compounds