methyl 2-formyl-1-methyl-1H-imidazole-5-carboxylate

• ChemBase编号: 803073
• 分子式: C7H8N2O3
• 平均质量: 168.15002
• 单一同位素质量: 168.05349213
• SMILES: n1c(n(c(c1)C(=O)OC)C)C=O
• Canonical SMILES: Cn1c(cnc1C=O)C(=O)OC
• InChI: InChI=1S/C7H8N2O3/c1-9-5(7(11)12-2)3-8-6(9)4-10/h3-4H,1-2H3
• InChIKey: XSVVORFWPGPINR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-formyl-1-methyl-1H-imidazole-5-carboxylate
• IUPAC传统名: methyl 2-formyl-3-methylimidazole-4-carboxylate
• 别名: 2-FORMYL-3-METHYL-3H-IMIDAZOLE-4-CARBOXYLIC ACID METHYL ESTER

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.38051018
• LogD (pH = 7.4): 0.38066795
• Log P: 0.38066995
• 摩尔折射率: 41.8603 cm^3
• 极化性: 15.354865 Å^3
• 极化表面积: 61.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%