(1-methyl-5-nitro-1H-imidazol-2-yl)methanol

• ChemBase编号: 157528
• 分子式: C5H7N3O3
• 平均质量: 157.12738
• 单一同位素质量: 157.0487411
• SMILES: Cn1c(cnc1CO)[N+](=O)[O-]
• Canonical SMILES: OCc1ncc(n1C)[N+](=O)[O-]
• InChI: InChI=1S/C5H7N3O3/c1-7-4(3-9)6-2-5(7)8(10)11/h2,9H,3H2,1H3
• InChIKey: JSAQDPJIVQMBAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-methyl-5-nitro-1H-imidazol-2-yl)methanol
• IUPAC传统名: (1-methyl-5-nitroimidazol-2-yl)methanol
• 别名: 羟甲基甲硝咪唑; 1-Methyl-5-nitro-1H-imidazole-2-methanol; 1-Methyl-2-hydroxymethyl-5-nitroimidazole; 1-Methyl-5-nitro-2-imidazolemethanol; 2-Hydroxymethyl-1-methyl-5-nitroimidazole; HMMNI; Hydroxy Dimetridazole; 2-Hydroxymethyl-1-methyl-5-nitro-1H-imidazole; HMMNI; 1-methyl-5-nitro-1h-imidazole-2-methanol; (1-Methyl-5-nitro-1H-imidazol-2-yl)methanol

登记号

• CAS号: 936-05-0
• EC号: 213-312-9
• MDL号: MFCD00159675
• PubChem SID: 24860761; 162251665
• PubChem CID: 557356

理论计算性质

• Acid pKa: 13.804355
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.58647025
• LogD (pH = 7.4): -0.5864566
• Log P: -0.58645624
• 摩尔折射率: 35.6262 cm^3
• 极化性: 13.432556 Å^3
• 极化表面积: 81.19 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: Pale Yellow Solid
• 熔点: 110-112°C

安全信息

• 保存条件: -20°C Freezer
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: 95+%; 97%
• 级别: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C5H7N3O3

详细说明

Sigma Aldrich - 34003

法律信息
VETRANAL 商标 Sigma-Aldrich Co. LLC

Toronto Research Chemicals - H825245

A metabolite of Dimetridazole (D479660).

参考文献

• Voogd, C., et al.: Mutat. Res., 86, 243 (1981)
• Polzer, J., et al.: Anal. Chim. Acta., 529, 299 (1981)
• Mohamed, R., et al.: J. Agric .Food Chem., 56, 3500 (1981)