methyl 7-chloro-8-fluoro-4-hydroxyquinoline-2-carboxylate

• ChemBase编号: 291490
• 分子式: C11H7ClFNO3
• 平均质量: 255.6295832
• 单一同位素质量: 255.00984899
• SMILES: O=C(c1nc2c(F)c(Cl)ccc2c(O)c1)OC
• Canonical SMILES: COC(=O)c1cc(O)c2c(n1)c(F)c(cc2)Cl
• InChI: InChI=1S/C11H7ClFNO3/c1-17-11(16)7-4-8(15)5-2-3-6(12)9(13)10(5)14-7/h2-4H,1H3,(H,14,15)
• InChIKey: QNQCGOHVBPQXAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-chloro-8-fluoro-4-hydroxyquinoline-2-carboxylate
• IUPAC传统名: methyl 7-chloro-8-fluoro-4-hydroxyquinoline-2-carboxylate
• 别名: Methyl 7-chloro-8-fluoro-4-hydroxyquinoline-2-carboxylate

登记号

• CAS号: 1150164-88-7
• MDL号: MFCD12026032
• PubChem SID: 180677021
• PubChem CID: 46739363

理论计算性质

• Acid pKa: 9.814796
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7633884
• LogD (pH = 7.4): 2.7617738
• Log P: 2.7634091
• 摩尔折射率: 58.6347 cm^3
• 极化性: 23.62812 Å^3
• 极化表面积: 59.42 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95+%