2-chloro-5-nitro-1H-imidazole

• ChemBase编号: 37047
• 分子式: C3H2ClN3O2
• 平均质量: 147.51988
• 单一同位素质量: 146.983554
• SMILES: [nH]1c(nc(c1)[N+](=O)[O-])Cl
• Canonical SMILES: [O-][N+](=O)c1c[nH]c(n1)Cl
• InChI: InChI=1S/C3H2ClN3O2/c4-3-5-1-2(6-3)7(8)9/h1H,(H,5,6)
• InChIKey: BOJZBRDIZUHTCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-5-nitro-1H-imidazole; 2-chloro-4-nitro-1H-imidazole
• IUPAC传统名: 2-chloro-4-nitro-3H-imidazole; 2-chloro-4-nitro-1H-imidazole
• 别名: 2-Chloro-5-nitroimidazole; 2-Chloro-5-nitro-1H-imidazole; 2-Chloro-4(5)-nitroimidazole; 2-Chloro-4-nitro-1H-imidazole; 2-Chloro-4-nitroimidazole; P21; 2-Chloro-4-nitroimidazole; 2-Chloro-4-nitro-1H-imidazole

登记号

• CAS号: 57531-37-0
• MDL号: MFCD03419295
• PubChem SID: 161000354
• PubChem CID: 42409

理论计算性质

• Acid pKa: 8.108331
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3022028
• LogD (pH = 7.4): 1.2287484
• Log P: 1.3032318
• 摩尔折射率: 30.6727 cm^3
• 极化性: 11.273409 Å^3
• 极化表面积: 71.82 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 214-216°C

安全信息

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

产品相关信息

• 纯度: 97%; 98%

详细说明

Toronto Research Chemicals - C373935

4-Nitroimidazole derivative with poetenial use as radiosensitizers of hypoxic cells. It is used in the preparation of antitubercular nitroimidazoles.

参考文献

• Widel, M. et al.: Neoplasma, 3, 241 (1987)
• Kim, P. et al.: J. Med. Chem., 52, 1317 (1987)