ethyl 4-hydroxy-7-methylquinoline-3-carboxylate

• ChemBase编号: 805222
• 分子式: C13H13NO3
• 平均质量: 231.24722
• 单一同位素质量: 231.08954328
• SMILES: c1(cc2c(cc1)c(c(cn2)C(=O)OCC)O)C
• Canonical SMILES: CCOC(=O)c1cnc2c(c1O)ccc(c2)C
• InChI: InChI=1S/C13H13NO3/c1-3-17-13(16)10-7-14-11-6-8(2)4-5-9(11)12(10)15/h4-7H,3H2,1-2H3,(H,14,15)
• InChIKey: OZOMNKPYBWQMAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-hydroxy-7-methylquinoline-3-carboxylate
• IUPAC传统名: ethyl 4-hydroxy-7-methylquinoline-3-carboxylate
• 别名: 4-HYDROXY-7-METHYLQUINOLINE-3-CARBOXYLIC ACID ETHYL ESTER

理论计算性质

• Acid pKa: 10.55281
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.350942
• LogD (pH = 7.4): 3.3507395
• Log P: 3.3510416
• 摩尔折射率: 63.7753 cm^3
• 极化性: 25.574059 Å^3
• 极化表面积: 59.42 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%