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

• ChemBase编号: 71629
• 分子式: C6H8N2O2
• 平均质量: 140.13992
• 单一同位素质量: 140.05857751
• SMILES: c1(c(nc[nH]1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1[nH]cnc1C
• InChI: InChI=1S/C6H8N2O2/c1-4-5(6(9)10-2)8-3-7-4/h3H,1-2H3,(H,7,8)
• InChIKey: IDGRFJQRPSMHHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-methyl-1H-imidazole-5-carboxylate; methyl 5-methyl-1H-imidazole-4-carboxylate
• IUPAC传统名: methyl 5-methyl-3H-imidazole-4-carboxylate; methyl 5-methyl-1H-imidazole-4-carboxylate
• 别名: Methyl 4-methyl-1H-imidazole-5-carboxylate; methyl 5-methyl-1H-imidazole-4-carboxylate

登记号

• CAS号: 78892-68-9
• MDL号: MFCD06203737
• PubChem SID: 162104006
• PubChem CID: 587740

理论计算性质

• Acid pKa: 9.854548
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.16700414
• LogD (pH = 7.4): 0.24190916
• Log P: 0.2436644
• 摩尔折射率: 35.8158 cm^3
• 极化性: 13.39871 Å^3
• 极化表面积: 54.98 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT