2-chloro-4-ethoxyquinoline

• ChemBase编号: 164271
• 分子式: C11H10ClNO
• 平均质量: 207.6562
• 单一同位素质量: 207.04509163
• SMILES: c1ccc2c(c1)nc(cc2OCC)Cl
• Canonical SMILES: CCOc1cc(Cl)nc2c1cccc2
• InChI: InChI=1S/C11H10ClNO/c1-2-14-10-7-11(12)13-9-6-4-3-5-8(9)10/h3-7H,2H2,1H3
• InChIKey: ZEEUHLMFYVCBOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-4-ethoxyquinoline
• IUPAC传统名: 2-chloro-4-ethoxyquinoline
• 别名: 2-Chloro-4-ethoxyquinoline

登记号

• CAS号: 4295-08-3
• PubChem SID: 162258406
• PubChem CID: 817429

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1541195
• LogD (pH = 7.4): 3.1542573
• Log P: 3.154259
• 摩尔折射率: 57.0572 cm^3
• 极化性: 23.234964 Å^3
• 极化表面积: 22.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - C365730

Quinoline derivative used in the preparation of of compounds with anticonvulsant activity as well as compounds with potent antibacterial activity against gram-positive pathogens.

参考文献

• Guo, L. et al.: Eur. J. Med. Chem., 44, 954 (2009)
• Jarvest, R.L. et al.: J. Med. Chem., 45, 1959 (2009)