3-[methyl(nitroso)amino]propanoic acid

• ChemBase编号: 175478
• 分子式: C4H8N2O3
• 平均质量: 132.11792
• 单一同位素质量: 132.05349213
• SMILES: C(CC(=O)O)N(C)N=O
• Canonical SMILES: O=NN(CCC(=O)O)C
• InChI: InChI=1S/C4H8N2O3/c1-6(5-9)3-2-4(7)8/h2-3H2,1H3,(H,7,8)
• InChIKey: JZVIGHIXBBLOEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[methyl(nitroso)amino]propanoic acid
• IUPAC传统名: 3-[methyl(nitroso)amino]propanoic acid
• 别名: N-Methyl-N-nitroso-β-alanine; 3-(Methylnitrosoamino)propanoic Acid; 3-(N-Nitroso-N-methylamino)propionic Acid; NMPA; N-Nitroso-N-methyl-3-aminopropionic Acid

登记号

• CAS号: 10478-42-9
• PubChem SID: 164231388
• PubChem CID: 151519

理论计算性质

• Acid pKa: 4.093186
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7276748
• LogD (pH = 7.4): -3.3886092
• Log P: -0.5355318
• 摩尔折射率: 30.8345 cm^3
• 极化性: 11.273721 Å^3
• 极化表面积: 69.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Methanol
• 外观: Off-White to Pale Yellow Low Melting Solid

安全信息

• 保存条件: -20°C Freezer, Under Inert Atmosphere
• 保存注意事项: Moisture Sensitive

详细说明

Toronto Research Chemicals - N529200

Tobacco products have been reported to contain various N-nitroso compounds, including several volatile N-nitrosamines. Nitrosamines are known carcinogens in a wide range of animal species. The occurence of N-nitrosamino acids such as N-nitroso-N-methylam

参考文献

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