ethyl 4-(2-hydroxypropan-2-yl)-2-propyl-1H-imidazole-5-carboxylate

• ChemBase编号: 66792
• 分子式: C12H20N2O3
• 平均质量: 240.2988
• 单一同位素质量: 240.14739251
• SMILES: c1(nc(c([nH]1)C(=O)OCC)C(C)(C)O)CCC
• Canonical SMILES: CCOC(=O)c1[nH]c(nc1C(O)(C)C)CCC
• InChI: InChI=1S/C12H20N2O3/c1-5-7-8-13-9(11(15)17-6-2)10(14-8)12(3,4)16/h16H,5-7H2,1-4H3,(H,13,14)
• InChIKey: KZBJJAFGNMRRHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(2-hydroxypropan-2-yl)-2-propyl-1H-imidazole-5-carboxylate; ethyl 5-(2-hydroxypropan-2-yl)-2-propyl-1H-imidazole-4-carboxylate
• IUPAC传统名: ethyl 5-(2-hydroxypropan-2-yl)-2-propyl-3H-imidazole-4-carboxylate; ethyl 5-(2-hydroxypropan-2-yl)-2-propyl-1H-imidazole-4-carboxylate
• 别名: Ethyl 4-(1-hydroxy-1-methylethyl)-2-propylimidazole-5-carboxylate; 2-Propyl-5-(1-hydroxy-1-methylethyl)-3H-imidazole-4-carboxylic Acid Ethyl Ester; Ethyl 4-(1-Hydroxy-1-methylethyl)-2-propyl-1H-imidazole-5-carboxylate; 4-(1-Hydroxy-1-methylethyl)-2-propyl-1H-imidazole-5-carboxylic Acid Ethyl Ester; ethyl 4-(1-hydroxy-1-methylethyl)-2-propyl-imidazole-5-carboxylate

登记号

• CAS号: 144689-93-0
• MDL号: MFCD07787565
• PubChem SID: 162032528
• PubChem CID: 10562026

理论计算性质

• Acid pKa: 8.070175
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6998271
• LogD (pH = 7.4): 1.645755
• Log P: 1.7188833
• 摩尔折射率: 64.8337 cm^3
• 极化性: 25.029764 Å^3
• 极化表面积: 75.21 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: Chloroform; Methanol
• 外观: Pale Yellow Solid
• 熔点: 98-100°C

安全信息

• 保存条件: Refrigerator
• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95+%; 97%

详细说明

Toronto Research Chemicals - H946900

Olmesartan (O550000) intermediate.

参考文献

• Sakamoto, F., et al.: Chem. Pharm. Bull ., 32, 2241 (1984)
• Yanagisawa, H., et al.: J. Med. Chem., 39, 323 (1984)