[1-(2H3)methyl-5-nitro-1H-imidazol-2-yl]methanol

• ChemBase编号: 157021
• 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-(^2H₃)methyl-5-nitro-1H-imidazol-2-yl]methanol
• IUPAC传统名: [1-(^2H₃)methyl-5-nitroimidazol-2-yl]methanol
• 别名: 羟甲基甲硝咪唑氘代物; 2-Hydroxymethyl-1-methyl-d3-5-nitro-1H-imidazole; HMMNI-d3; 1-(Methyl-d3)-5-nitro-1H-imidazole-2-methanol; 1-(Methyl-d3)-2-hydroxymethyl-5-nitroimidazole; 1-(Methyl-d3)-5-nitro-2-imidazolemethanol; 2-Hydroxymethyl-1-(methyl-d3)-5-nitroimidazole; HMMNI-d3; Hydroxy Dimetridazole-d3

登记号

• CAS号: 1015855-78-3
• MDL号: MFCD09265283
• PubChem SID: 162251158; 24861026
• PubChem CID: 16212240

理论计算性质

• Acid pKa: 13.834152
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5865062
• LogD (pH = 7.4): -0.5864571
• Log P: -0.58645624
• 摩尔折射率: 36.6304 cm^3
• 极化性: 13.505148 Å^3
• 极化表面积: 83.87 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

• 质量偏移: M+3

安全信息

• 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

• 级别: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C5H4D3N3O3

详细说明

Sigma Aldrich - 34207

法律信息
VETRANAL 商标 Sigma-Aldrich Co. LLC

Toronto Research Chemicals - H825247

A labelled 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)