ethyl 1-methyl-1H-imidazole-2-carboxylate

• ChemBase编号: 68711
• 分子式: C7H10N2O2
• 平均质量: 154.1665
• 单一同位素质量: 154.07422757
• SMILES: c1(nccn1C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nccn1C
• InChI: InChI=1S/C7H10N2O2/c1-3-11-7(10)6-8-4-5-9(6)2/h4-5H,3H2,1-2H3
• InChIKey: NOTZYDYZBOBDFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-methyl-1H-imidazole-2-carboxylate
• IUPAC传统名: ethyl 1-methylimidazole-2-carboxylate
• 别名: Ethyl 1-methyl-1H-imidazole-2-carboxylate; Ethyl 1-methyl-1H-imidazole-2-carboxylate 90%; 1-Methyl-1H-imidazole-2-carboxylic Acid Ethyl Ester; RGW 811; Ethyl 1-Methylimidazole-2-carboxylate

登记号

• CAS号: 30148-21-1
• MDL号: MFCD02683326
• PubChem SID: 162034441
• PubChem CID: 4261883

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.6142133
• LogD (pH = 7.4): 0.6162556
• Log P: 0.6162817
• 摩尔折射率: 40.1606 cm^3
• 极化性: 15.222633 Å^3
• 极化表面积: 44.12 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

• 溶解度: Dichloromethane; Ether; Ethyl Acetate; Methanol
• 外观: White Crystalline Solid
• 熔点: 29-31°C
• 沸点: 110-111°C/ 0.5 mmHg

安全信息

• 保存注意事项: IRRITANT; Toxic
• TSCA收录: false

产品相关信息

• 纯度: 95+%; 98%

详细说明

Toronto Research Chemicals - E925100

A useful synthetic intermediate for solid phase synthesis of polyamides containing imidazole.

参考文献

• Baird., E.E. and Dervan, P.B.: J. Am. Chem. Soc., 118, 6141 (1996)