4-[methyl(nitroso)amino]-1-[(2,3,4,5,6-13C5)pyridin-3-yl](1-13C)butan-1-one

• ChemBase编号: 174135
• 分子式: C10H13N3O2
• 平均质量: 213.18504903
• 单一同位素质量: 213.1209057
• SMILES: [13cH]1[13cH][13cH]n[13cH][13c]1[13C](=O)CCCN(C)N=O
• Canonical SMILES: O=NN(CCC[13C](=O)[13c]1[13cH][13cH][13cH]n[13cH]1)C
• InChI: InChI=1S/C10H13N3O2/c1-13(12-15)7-3-5-10(14)9-4-2-6-11-8-9/h2,4,6,8H,3,5,7H2,1H3/i2+1,4+1,6+1,8+1,9+1,10+1
• InChIKey: FLAQQSHRLBFIEZ-NXGVJODUSA-N

名称和登记号

名称

• IUPAC标准名: 4-[methyl(nitroso)amino]-1-[(2,3,4,5,6-^1^3C₅)pyridin-3-yl](1-^1^3C)butan-1-one
• IUPAC传统名: 4-[methyl(nitroso)amino]-1-[(2,3,4,5,6-^1^3C₅)pyridin-3-yl](1-^1^3C)butan-1-one
• 别名: 4-(N-Methyl-N-nitrosamino)-1-(3-pyridyl)-1-butanone-13C6; NNK-13C6; 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanone-13C6

登记号

• PubChem SID: 164230045
• PubChem CID: 71750532

理论计算性质

• Acid pKa: 15.470998
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5703659
• LogD (pH = 7.4): 0.57872987
• Log P: 0.5788377
• 摩尔折射率: 57.2497 cm^3
• 极化性: 21.183964 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - M325749

Labelled NNK (M325750). This compound was present in the highest concentrations in smokeless tobacco out of the nitrosamines identified. It is likely to be important in the etiology of cancers of the lung, oral cavity, and pancreas in people who use taba

参考文献

• Koenigs, L., et al.: Drug Metab. Dispos., 25, 1407 (1997)
• Gu, J., et al.: Toxicol. Appl. Pharmacol., 165, 158 (1997)
• Jalas, J., et al.: Chem. Res. Toxicol., 18, 95(1997)
• Zhu, L., et al.: Drug Metab. Dispos., 34, 1672(1997)