ethyl(methyl)nitrosoamine

• ChemBase编号: 175455
• 分子式: C3H8N2O
• 平均质量: 88.10842
• 单一同位素质量: 88.06366289
• SMILES: N(CC)(C)N=O
• Canonical SMILES: CN(N=O)CC
• InChI: InChI=1S/C3H8N2O/c1-3-5(2)4-6/h3H2,1-2H3
• InChIKey: RTDCJKARQCRONF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl(methyl)nitrosoamine
• IUPAC传统名: N-methyl-N-nitrosoethamine
• 别名: N-Methyl-N-nitrosoethanamine; N-Nethyl-N-nitrosoethylamine; Ethylmethylnitrosamine; Methylethylnitrosamine; Methylethylnitrosoamine; N-Methyl-N-nitrosoethylamine; N-Nitroso-N-methylethylamine; N-Nitrosomethylethylamine; NEMA; Nitrosomethylethylamine; N-Nitrosoethylmethylamine

登记号

• CAS号: 10595-95-6
• PubChem SID: 164231365
• PubChem CID: 25418

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.39478242
• LogD (pH = 7.4): 0.39541367
• Log P: 0.39542177
• 摩尔折射率: 24.7991 cm^3
• 极化性: 8.758625 Å^3
• 极化表面积: 32.67 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: Chloroform; Methanol
• 外观: Pale Yellow Oil

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - N525950

One of the N-nitrosamines found in the water sources and water treatment process. Carcinogen.

参考文献

• Raska, I., et al.: Bioorg. Med. Chem., 13, 6830 (2005)
• Puzyn, T., et al.: Environ. Sci. Technol., 42, 5189 (2005)