ethyl 5-nitro-1H-imidazole-2-carboxylate

• ChemBase编号: 287237
• 分子式: C6H7N3O4
• 平均质量: 185.13748
• 单一同位素质量: 185.04365572
• SMILES: O=C(c1ncc([N+](=O)[O-])[nH]1)OCC
• Canonical SMILES: [O-][N+](=O)c1cnc([nH]1)C(=O)OCC
• InChI: InChI=1S/C6H7N3O4/c1-2-13-6(10)5-7-3-4(8-5)9(11)12/h3H,2H2,1H3,(H,7,8)
• InChIKey: YSVPLWXCZZORIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-nitro-1H-imidazole-2-carboxylate; ethyl 4-nitro-1H-imidazole-2-carboxylate
• IUPAC传统名: ethyl 4-nitro-3H-imidazole-2-carboxylate; ethyl 4-nitro-1H-imidazole-2-carboxylate
• 别名: Ethyl 5-nitro-1H-imidazole-2-carboxylate; 4-nitro-1h-imidazole-2-carboxylic acid ethyl ester

登记号

• CAS号: 865998-46-5
• MDL号: MFCD08275005
• PubChem SID: 180672768
• PubChem CID: 53302149

理论计算性质

• Acid pKa: 6.2825885
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.86338955
• LogD (pH = 7.4): -0.04981022
• Log P: 0.9270473
• 摩尔折射率: 41.8979 cm^3
• 极化性: 15.550969 Å^3
• 极化表面积: 98.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95+%; 97%