[methyl(nitro)amino]methanol

• ChemBase编号: 175214
• 分子式: C2H6N2O3
• 平均质量: 106.08064
• 单一同位素质量: 106.03784206
• SMILES: OCN(C)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)N(CO)C
• InChI: InChI=1S/C2H6N2O3/c1-3(2-5)4(6)7/h5H,2H2,1H3
• InChIKey: JHGCGSAFHMIQFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [methyl(nitro)amino]methanol
• IUPAC传统名: [methyl(nitro)amino]methanol
• 别名: (Methylnitroamino)methanol; 2-Nitro-2-aza-1-propanol; Nitromethylmethanolamine

登记号

• CAS号: 32818-80-7
• PubChem SID: 164231124
• PubChem CID: 119262

理论计算性质

• Acid pKa: 13.575458
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6791111
• LogD (pH = 7.4): -0.6791114
• Log P: -0.6791111
• 摩尔折射率: 22.9036 cm^3
• 极化性: 8.260609 Å^3
• 极化表面积: 69.29 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - N493975

A metabolite of N-Nitrodimethylamine. This metabolite is mutagenic only to S. typhimurium TA100 at low concentrations and toxic above 2 .mu.mol/plate.

参考文献

• Hradec, J., et al.: Carcinogenesis, 9, 847 (1988)
• Pool, B.L., et al.: Food Chem. Toxicol., 24, 685 (1988)