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

• ChemBase编号: 29997
• 分子式: C14H15NO3
• 平均质量: 245.2738
• 单一同位素质量: 245.10519335
• SMILES: c12c(c(c(nc1ccc(c2)C)C)CCC(=O)O)O
• Canonical SMILES: OC(=O)CCc1c(C)nc2c(c1O)cc(cc2)C
• InChI: InChI=1S/C14H15NO3/c1-8-3-5-12-11(7-8)14(18)10(9(2)15-12)4-6-13(16)17/h3,5,7H,4,6H2,1-2H3,(H,15,18)(H,16,17)
• InChIKey: OXEYVHJLRAYPRX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00484436
• PubChem SID: 160993304
• PubChem CID: 838425

理论计算性质

• Acid pKa: 4.351161
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3495057
• LogD (pH = 7.4): -0.3921368
• Log P: 2.3293974
• 摩尔折射率: 67.5015 cm^3
• 极化性: 27.101185 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