ethyl 7-chloro-4-hydroxy-8-methylquinoline-3-carboxylate

• ChemBase编号: 90102
• 分子式: C13H12ClNO3
• 平均质量: 265.69228
• 单一同位素质量: 265.05057093
• SMILES: n1cc(c(c2ccc(c(c12)C)Cl)O)C(=O)OCC
• Canonical SMILES: Cc1c(Cl)ccc2c1ncc(c2O)C(=O)OCC
• InChI: InChI=1S/C13H12ClNO3/c1-3-18-13(17)9-6-15-11-7(2)10(14)5-4-8(11)12(9)16/h4-6H,3H2,1-2H3,(H,15,16)
• InChIKey: HOKMOQAMIGSWSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 7-chloro-4-hydroxy-8-methylquinoline-3-carboxylate
• IUPAC传统名: ethyl 7-chloro-4-hydroxy-8-methylquinoline-3-carboxylate
• 别名: Ethyl 7-chloro-4-hydroxy-8-methylquinoline-3-carboxylate; 7-CHLORO-4-HYDROXY-8-METHYLQUINOLINE-3-CARBOXYLIC ETHYL ESTER

登记号

• CAS号: 5350-94-7
• MDL号: MFCD00173377
• PubChem SID: 162076957
• PubChem CID: 219161

理论计算性质

• Acid pKa: 10.765119
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9550714
• LogD (pH = 7.4): 3.9549024
• Log P: 3.9550862
• 摩尔折射率: 68.5801 cm^3
• 极化性: 27.453892 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

安全信息

• 保存注意事项: Irritant

产品相关信息

• 纯度: 98%