2-chloro-N-[2-(diethylamino)ethyl]quinoline-4-carboxamide

• ChemBase编号: 164191
• 分子式: C16H20ClN3O
• 平均质量: 305.8025
• 单一同位素质量: 305.12948996
• SMILES: c1ccc2c(c1)nc(cc2C(=O)NCCN(CC)CC)Cl
• Canonical SMILES: CCN(CCNC(=O)c1cc(Cl)nc2c1cccc2)CC
• InChI: InChI=1S/C16H20ClN3O/c1-3-20(4-2)10-9-18-16(21)13-11-15(17)19-14-8-6-5-7-12(13)14/h5-8,11H,3-4,9-10H2,1-2H3,(H,18,21)
• InChIKey: WZBLJANCSMJDSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-[2-(diethylamino)ethyl]quinoline-4-carboxamide
• IUPAC传统名: 2-chloro-N-[2-(diethylamino)ethyl]quinoline-4-carboxamide
• 别名: 2-Chloro-N-(2-diethylaminoethyl)cinchoninamide; Desbutoxy 2-Chloro Dibucaine; 2-Chloro-N-[2-(diethylamino)ethyl]-4-quinolinecarboxamide

登记号

• CAS号: 87864-14-0
• PubChem SID: 162258326
• PubChem CID: 13255244

理论计算性质

• Acid pKa: 14.6268015
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.4597345
• LogD (pH = 7.4): 1.1136062
• Log P: 2.7616992
• 摩尔折射率: 87.3368 cm^3
• 极化性: 34.285618 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: Off-White Solid
• 熔点: 65-67°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - C365260

Intermediate in the preparation of Dibucaine.