ethyl 5-formyl-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylate

• ChemBase编号: 310767
• 分子式: C7H8N2O4
• 平均质量: 184.14942
• 单一同位素质量: 184.04840675
• SMILES: c1(c([nH]c(=O)[nH]1)C=O)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c(=O)[nH]c1C=O
• InChI: InChI=1S/C7H8N2O4/c1-2-13-6(11)5-4(3-10)8-7(12)9-5/h3H,2H2,1H3,(H2,8,9,12)
• InChIKey: YGHAVQHYGSCQPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-formyl-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylate
• IUPAC传统名: ethyl 5-formyl-2-oxo-1,3-dihydroimidazole-4-carboxylate
• 别名: ethyl 5-formyl-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylate

登记号

• CAS号: 462095-37-0
• MDL号: MFCD20502975

理论计算性质

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.5357011
• LogD (pH = 7.4): -0.5728174
• Log P: -0.5352031
• 摩尔折射率: 43.5475 cm^3
• 极化性: 16.03608 Å^3
• 极化表面积: 84.5 Å^2