methyl 3-[(dimethylcarbamoyl)methyl]-2-(4-methylphenyl)imidazo[1,2-a]pyridine-6-carboxylate

• ChemBase编号: 179668
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: c1cc(cn2c1nc(c2CC(=O)N(C)C)c1ccc(cc1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc2n(c1)c(CC(=O)N(C)C)c(n2)c1ccc(cc1)C
• InChI: InChI=1S/C20H21N3O3/c1-13-5-7-14(8-6-13)19-16(11-18(24)22(2)3)23-12-15(20(25)26-4)9-10-17(23)21-19/h5-10,12H,11H2,1-4H3
• InChIKey: PJGUQNRCDQDKRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(dimethylcarbamoyl)methyl]-2-(4-methylphenyl)imidazo[1,2-a]pyridine-6-carboxylate
• IUPAC传统名: methyl 3-[(dimethylcarbamoyl)methyl]-2-(4-methylphenyl)imidazo[1,2-a]pyridine-6-carboxylate
• 别名: 3-[2-(Dimethylamino)-2-oxoethyl]-2-(4-methylphenyl)-imidazo[1,2-a]pyridine-6-carboxylic Acid Methyl Ester; Zolpidem 6-Carboxylic Acid Methyl Ester

登记号

• CAS号: 917252-81-4
• PubChem SID: 164235578
• PubChem CID: 16088234

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.436948
• LogD (pH = 7.4): 2.5067112
• Log P: 2.5076823
• 摩尔折射率: 100.5678 cm^3
• 极化性: 38.993507 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Dimethylformamide
• 外观: Light Brown Solid
• 熔点: 92-103°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - Z650025

An intermediate in the production of Zolpidem metabolites

参考文献

• Klupsch, F., et al.: Chem. Pharm. Bull., 54, 1318 (2006)