methyl 2-[methyl(nitroso)amino]acetate

• ChemBase编号: 175516
• 分子式: C4H8N2O3
• 平均质量: 132.11792
• 单一同位素质量: 132.05349213
• SMILES: N(CC(=O)OC)(C)N=O
• Canonical SMILES: CN(N=O)CC(=O)OC
• InChI: InChI=1S/C4H8N2O3/c1-6(5-8)3-4(7)9-2/h3H2,1-2H3
• InChIKey: GHWQTFSANJGRHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[methyl(nitroso)amino]acetate
• IUPAC传统名: methyl 2-[methyl(nitroso)amino]acetate
• 别名: 2-(Methylnitrosoamino)acetic Acid Methyl Ester; N-Methyl-N-nitrosoglycine Methyl Ester; Methyl N-Methyl-N-nitrosoglycinate; Methyl N-Nitrososarcosinate; Methyl(carboxymethyl)nitrosamine Methyl Ester; N-Nitroso Sarcosine Methyl Ester

登记号

• CAS号: 51938-19-3
• PubChem SID: 164231426
• PubChem CID: 12222423

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.3377924
• LogD (pH = 7.4): -0.3375124
• Log P: -0.33750883
• 摩尔折射率: 30.9042 cm^3
• 极化性: 11.499577 Å^3
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - N546660

A carcinogenic compound.

参考文献

• Lu, S., et al.: Cancer Res., 46, 1485 (1986)
• Tricker, A., et al.: Eur. J. Cancer Prev., 6, 226 (1986)