methyl 6-bromo-2-hydroxyquinoline-4-carboxylate

• ChemBase编号: 311648
• 分子式: C11H8BrNO3
• 平均质量: 282.09012
• 单一同位素质量: 280.96875512
• SMILES: c1(c2c(nc(c1)O)ccc(c2)Br)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(O)nc2c1cc(Br)cc2
• InChI: InChI=1S/C11H8BrNO3/c1-16-11(15)8-5-10(14)13-9-3-2-6(12)4-7(8)9/h2-5H,1H3,(H,13,14)
• InChIKey: QISAGMFLCVNNBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-bromo-2-hydroxyquinoline-4-carboxylate
• IUPAC传统名: methyl 6-bromo-2-hydroxyquinoline-4-carboxylate
• 别名: methyl 6-bromo-2-hydroxyquinoline-4-carboxylate

登记号

• CAS号: 66416-74-8
• MDL号: MFCD03013652

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1940207
• LogD (pH = 7.4): 3.193922
• Log P: 3.1940222
• 摩尔折射率: 61.9218 cm^3
• 极化性: 24.778534 Å^3
• 极化表面积: 59.42 Å^2