ethyl 2-bromo-5-methyl-1H-imidazole-4-carboxylate

• ChemBase编号: 121360
• 分子式: C7H9BrN2O2
• 平均质量: 233.06256
• 单一同位素质量: 231.98473954
• SMILES: c1(nc([nH]c1C)Br)C(=O)OCC
• Canonical SMILES: Cc1c(nc([nH]1)Br)C(=O)OCC
• InChI: InChI=1S/C7H9BrN2O2/c1-3-12-6(11)5-4(2)9-7(8)10-5/h3H2,1-2H3,(H,9,10)
• InChIKey: LYNIJZZYBZLQCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-bromo-5-methyl-1H-imidazole-4-carboxylate
• IUPAC传统名: ethyl 2-bromo-5-methyl-1H-imidazole-4-carboxylate
• 别名: ethyl 2-bromo-5-methyl-1H-imidazole-4-carboxylate; 2-bromo-5-methyl-1h-imidazole-4-carboxylic acid ethyl ester

登记号

• CAS号: 95470-42-1
• PubChem SID: 162215713
• PubChem CID: 13558224

理论计算性质

• Acid pKa: 7.9297338
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6625637
• LogD (pH = 7.4): 1.5675981
• Log P: 1.6645395
• 摩尔折射率: 48.1892 cm^3
• 极化性: 18.311718 Å^3
• 极化表面积: 54.98 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: 97%