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

• ChemBase编号: 286477
• 分子式: C6H8N2O3
• 平均质量: 156.13932
• 单一同位素质量: 156.05349213
• SMILES: c1([nH]c(=O)[nH]c1C)C(=O)OC
• Canonical SMILES: Cc1c(C(=O)OC)[nH]c(=O)[nH]1
• InChI: InChI=1S/C6H8N2O3/c1-3-4(5(9)11-2)8-6(10)7-3/h1-2H3,(H2,7,8,10)
• InChIKey: CQKURVPYALSWJB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD21362572
• PubChem SID: 180672008
• PubChem CID: 14677122

理论计算性质

• Acid pKa: 9.329813
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.15900801
• LogD (pH = 7.4): -0.1636399
• Log P: -0.15894859
• 摩尔折射率: 38.2381 cm^3
• 极化性: 14.054472 Å^3
• 极化表面积: 67.43 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

• 熔点: 229 - 231°C
• 疏水性(logP): 0.617

产品相关信息

• 纯度: 95%