1-(2,2-dichloroacetyl)-1,2,3,4-tetrahydroquinolin-6-yl furan-2-carboxylate

• ChemBase编号: 177277
• 分子式: C16H13Cl2NO4
• 平均质量: 354.18472
• 单一同位素质量: 353.02216326
• SMILES: c1c(cc2c(c1)N(CCC2)C(=O)C(Cl)Cl)OC(=O)c1occc1
• Canonical SMILES: O=C(N1CCCc2c1ccc(c2)OC(=O)c1ccco1)C(Cl)Cl
• InChI: InChI=1S/C16H13Cl2NO4/c17-14(18)15(20)19-7-1-3-10-9-11(5-6-12(10)19)23-16(21)13-4-2-8-22-13/h2,4-6,8-9,14H,1,3,7H2
• InChIKey: SBJGFIXQRZOVTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,2-dichloroacetyl)-1,2,3,4-tetrahydroquinolin-6-yl furan-2-carboxylate
• IUPAC传统名: quinfamide
• 别名: 2-Furancarboxylic Acid 1-(2,2-Dichloroacetyl)-1,2,3,4-tetrahydro-6-quinolinyl Ester; 1-(Dichloroacetyl)-6-(2-furoyloxy)-1,2,3,4-tetrahydro-6-quinoline; Amenide; Amenox; Win 40014; Quinfamide

登记号

• CAS号: 62265-68-3
• PubChem SID: 164233187
• PubChem CID: 71743

理论计算性质

• Acid pKa: 13.065918
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.5626898
• LogD (pH = 7.4): 3.5626888
• Log P: 3.5626898
• 摩尔折射率: 86.1171 cm^3
• 极化性: 32.830723 Å^3
• 极化表面积: 59.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Acetone; Chloroform; DMSO
• 外观: Off-White Solid
• 熔点: 145-146°C

安全信息

• 保存条件: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - Q670600

An antiamebic agent, used to treat tropical parasitic infections

参考文献

• Slighter, R., et al.: Parasitol., 81, 157 (1980)
• Parthasarathy, P., et al.: Eur. J. Med. Chem., 28, 195 (1980)
• Padilla, N., et al.: Clin. Drug Invest., 20, 89 (1980)