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

• ChemBase编号: 70914
• 分子式: C7H10N2O2
• 平均质量: 154.1665
• 单一同位素质量: 154.07422757
• SMILES: c1nc(c([nH]1)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nc[nH]c1C
• InChI: InChI=1S/C7H10N2O2/c1-3-11-7(10)6-5(2)8-4-9-6/h4H,3H2,1-2H3,(H,8,9)
• InChIKey: VLDUBDZWWNLZCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-methyl-1H-imidazole-4-carboxylate; ethyl 4-methyl-1H-imidazole-5-carboxylate
• IUPAC传统名: ethyl 5-methyl-1H-imidazole-4-carboxylate; ethyl 5-methyl-3H-imidazole-4-carboxylate
• 别名: 4-甲基-5-咪唑甲酸乙酯; Ethyl 5-methyl-1H-imidazole-4-carboxylate; Ethyl 4-methyl-5-imidazolecarboxylate; ethyl 4-methyl-1H-imidazole-5-carboxylate; ethyl 4-methyl-5-imidazolecarboxylate

登记号

• CAS号: 51605-32-4
• EC号: 257-315-3
• MDL号: MFCD00014487; MFCD00005199
• PubChem SID: 162036622; 24851943
• PubChem CID: 99200

理论计算性质

• Acid pKa: 9.84855
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.21793565
• LogD (pH = 7.4): 0.2643936
• Log P: 0.26643202
• 摩尔折射率: 40.2557 cm^3
• 极化性: 15.2225895 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

理化性质

• 熔点: 204 - 206°C; 204-206 °C(lit.)
• 疏水性(logP): 0.927

安全信息

• 保存注意事项: IRRITANT
• 德国WGK号: 3
• TSCA收录: false

产品相关信息

• 纯度: 95%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C7H10N2O2

详细说明

Sigma Aldrich - 199893

包装
10, 50 g in glass bottle