2-[6-chloro-2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]acetonitrile

• ChemBase编号: 164255
• 分子式: C15H9Cl2N3
• 平均质量: 302.15806
• 单一同位素质量: 301.01735266
• SMILES: c1cc(cn2c1nc(c2CC#N)c1ccc(cc1)Cl)Cl
• Canonical SMILES: N#CCc1c(nc2n1cc(Cl)cc2)c1ccc(cc1)Cl
• InChI: InChI=1S/C15H9Cl2N3/c16-11-3-1-10(2-4-11)15-13(7-8-18)20-9-12(17)5-6-14(20)19-15/h1-6,9H,7H2
• InChIKey: PAPIVHGHEPOCNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[6-chloro-2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]acetonitrile
• IUPAC传统名: 2-[6-chloro-2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]acetonitrile
• 别名: {6-Chloro-2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl}acetonitrile; 6-Chloro-2-(4-chlorophenyl)imidazo[1,2-a]pyridine-3-acetonitrile

登记号

• CAS号: 82626-72-0
• PubChem SID: 162258390
• PubChem CID: 13068193

理论计算性质

• Acid pKa: 12.85477
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.4244387
• LogD (pH = 7.4): 3.6133287
• Log P: 3.6164126
• 摩尔折射率: 80.4746 cm^3
• 极化性: 31.491083 Å^3
• 极化表面积: 41.09 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• 外观: Brown Solid

详细说明

Toronto Research Chemicals - C365630

An intermediate for the synthesis of Alpidem.