methyl 3-[(2H3)methyl(nitroso)amino]propanoate

• ChemBase编号: 175481
• 分子式: C5H10N2O3
• 平均质量: 146.1445
• 单一同位素质量: 146.06914219
• SMILES: C(CC(=O)OC)N(C)N=O
• Canonical SMILES: O=NN(CCC(=O)OC)C
• InChI: InChI=1S/C5H10N2O3/c1-7(6-9)4-3-5(8)10-2/h3-4H2,1-2H3
• InChIKey: NXZQLRDBZJJVLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(^2H₃)methyl(nitroso)amino]propanoate
• IUPAC传统名: methyl 3-[(^2H₃)methyl(nitroso)amino]propanoate
• 别名: 3-(Methylnitrosoamino)-propanoic Acid-d3 Methyl Ester; N-Methyl-N-nitroso-β-alanine-d3 Methyl Ester; N-Nitroso-N-methyl-3-aminopropionic Acid-d3, Methyl Ester

登记号

• PubChem SID: 164231391
• PubChem CID: 71751135

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.10109637
• LogD (pH = 7.4): -0.10050369
• Log P: -0.100496076
• 摩尔折射率: 35.6036 cm^3
• 极化性: 13.306034 Å^3
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - N529252

The methyl ester of the N-nitrosamino acid, N-nitroso-N-methylaminopropionic acid isolated from various tobacco products. The occurence of N-nitrosamino acids such as N-nitroso-N-methylaminopropionic acid, is highly correlated with levels of tobacco-spec

参考文献

• Ohshima, H., et al.: Cancer Lett., 26, 153, (1985)