4-[methyl(nitroso)amino]butanoic acid

• ChemBase编号: 175474
• 分子式: C5H10N2O3
• 平均质量: 146.1445
• 单一同位素质量: 146.06914219
• SMILES: CN(CCCC(=O)O)N=O
• Canonical SMILES: O=NN(CCCC(=O)O)C
• InChI: InChI=1S/C5H10N2O3/c1-7(6-10)4-2-3-5(8)9/h2-4H2,1H3,(H,8,9)
• InChIKey: SJLBIPLIGYWGJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[methyl(nitroso)amino]butanoic acid
• IUPAC传统名: 4-[methyl(nitroso)amino]butanoic acid
• 别名: 4-(Methylnitrosoamino)butanoic Acid; N-Methyl-N-(3-carboxypropyl)nitrosamine; NMBA; N-Nitroso-N-methyl-4-aminobutyric Acid

登记号

• CAS号: 61445-55-4
• PubChem SID: 164231384
• PubChem CID: 43659

理论计算性质

• Acid pKa: 4.251197
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2706083
• LogD (pH = 7.4): -2.9872947
• Log P: -0.17327262
• 摩尔折射率: 35.5895 cm^3
• 极化性: 13.075745 Å^3
• 极化表面积: 69.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Acetonitrile; Chloroform; Methanol; Water
• 外观: Yellow Oil

安全信息

• 保存条件: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - N529000

This N-nitrosamino acid has been isolated and identified in various types of tobacco, inlcluding snuff, chewing and pipe tobacco, cigars and cigarettes. The occurence of N-nitrosamino acids are highly correlated with levels of tobacco-specific N-nitrosam

参考文献

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