4,5-diethyl 2-propyl-1H-imidazole-4,5-dicarboxylate

• ChemBase编号: 167288
• 分子式: C12H18N2O4
• 平均质量: 254.28232
• 单一同位素质量: 254.12665707
• SMILES: c1(c([nH]c(n1)CCC)C(=O)OCC)C(=O)OCC
• Canonical SMILES: CCCc1nc(c([nH]1)C(=O)OCC)C(=O)OCC
• InChI: InChI=1S/C12H18N2O4/c1-4-7-8-13-9(11(15)17-5-2)10(14-8)12(16)18-6-3/h4-7H2,1-3H3,(H,13,14)
• InChIKey: ZQPMIDPIXSMOAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,5-diethyl 2-propyl-1H-imidazole-4,5-dicarboxylate
• IUPAC传统名: 4,5-diethyl 2-propyl-1H-imidazole-4,5-dicarboxylate
• 别名: 2-Propyl-1H-imidazole-4,5-dicarboxylic Acid 4,5-Diethyl Ester; Diethyl-2-propylimidazole-4,5-dicarboxylate; 2-propyl-1h-imidazole-4,5-dicarboxylic acid diethyl ester; Diethyl 2-propylimidazole-4,5-dicarboxylate

登记号

• CAS号: 144689-94-1
• MDL号: MFCD08062365
• PubChem SID: 162261421
• PubChem CID: 10286015

理论计算性质

• Acid pKa: 5.726983
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7770625
• LogD (pH = 7.4): 1.0978541
• Log P: 1.9493663
• 摩尔折射率: 65.7347 cm^3
• 极化性: 25.211832 Å^3
• 极化表面积: 81.28 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; DMSO; Methanol
• 外观: Light Yellow Solid
• 熔点: 84-86°C

安全信息

• 保存条件: Refrigerator

产品相关信息

• 纯度: 95+%; 97%