1-(6-hydroxypyridin-3-yl)-4-[methyl(nitroso)amino]butan-1-one

• ChemBase编号: 174052
• 分子式: C10H13N3O3
• 平均质量: 223.22852
• 单一同位素质量: 223.09569129
• SMILES: c1cc(ncc1C(=O)CCCN(C)N=O)O
• Canonical SMILES: O=NN(CCCC(=O)c1ccc(nc1)O)C
• InChI: InChI=1S/C10H13N3O3/c1-13(12-16)6-2-3-9(14)8-4-5-10(15)11-7-8/h4-5,7H,2-3,6H2,1H3,(H,11,15)
• InChIKey: NIBWRJVURQTOPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-hydroxypyridin-3-yl)-4-[methyl(nitroso)amino]butan-1-one
• IUPAC传统名: 1-(6-hydroxypyridin-3-yl)-4-[methyl(nitroso)amino]butan-1-one
• 别名: 5-[4-(Methylnitrosoamino)-1-oxobutyl]-2(1H)-pyridinone; 6-Hydroxy-NNK; 1-(1,6-Dihydro-6-oxo-3-pyridinyl)-4-(methylnitrosoamino)-1-butanone; 4-(Methylnitrosamino)-1-[3-(6-hydroxypyridyl)-1-butanone

登记号

• CAS号: 151028-45-4
• PubChem SID: 164229962
• PubChem CID: 71750497

理论计算性质

• Acid pKa: 9.588676
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8690552
• LogD (pH = 7.4): 0.8669548
• Log P: 0.8697299
• 摩尔折射率: 59.5441 cm^3
• 极化性: 21.834995 Å^3
• 极化表面积: 82.86 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 - M325758

A metabolite of 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanone (NNK) (M325750). Carcinogenic.

参考文献

• Desai, D., et al.: Chem. Res. Toxicol., 6, 794 (1993)