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

• ChemBase编号: 803074
• 分子式: C7H8N2O3
• 平均质量: 168.15002
• 单一同位素质量: 168.05349213
• SMILES: n1(c(ncc1C=O)C(=O)OC)C
• Canonical SMILES: Cn1c(ncc1C=O)C(=O)OC
• InChI: InChI=1S/C7H8N2O3/c1-9-5(4-10)3-8-6(9)7(11)12-2/h3-4H,1-2H3
• InChIKey: BGMYECXTIDQLDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.10808286
• LogD (pH = 7.4): -0.10802358
• Log P: -0.108022824
• 摩尔折射率: 41.8735 cm^3
• 极化性: 15.355912 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%