4-hydroxy-1-(pyridin-3-yl)(4,4-2H2)butan-1-one

• ChemBase编号: 171244
• 分子式: C9H11NO2
• 平均质量: 165.18914
• 单一同位素质量: 165.0789786
• SMILES: c1cncc(c1)C(=O)CCCO
• Canonical SMILES: OCCCC(=O)c1cccnc1
• InChI: InChI=1S/C9H11NO2/c11-6-2-4-9(12)8-3-1-5-10-7-8/h1,3,5,7,11H,2,4,6H2
• InChIKey: KTXUGZHJVRHQGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-1-(pyridin-3-yl)(4,4-^2H₂)butan-1-one
• IUPAC传统名: 4-hydroxy-1-(pyridin-3-yl)(4,4-^2H₂)butan-1-one
• 别名: HPB-4,4-d2; 4-Hydroxy-1-(3-pyridyl)-1-butanone-4,4-d2

登记号

• CAS号: 154603-21-1
• PubChem SID: 164227154
• PubChem CID: 45039509

理论计算性质

• Acid pKa: 15.050398
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.0138026
• LogD (pH = 7.4): 0.021546947
• Log P: 0.021646803
• 摩尔折射率: 45.4605 cm^3
• 极化性: 17.472973 Å^3
• 极化表面积: 50.19 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: Acetone; Chloroform; DMSO; Water
• 外观: Waxy Light Yellow to Pale Orange Solid
• 熔点: 41-43°C

安全信息

• 保存条件: -20°C Freezer
• 保存注意事项: Hygroscopic, Store Under Argon at -20°C

详细说明

Toronto Research Chemicals - H953001

A tobacco-specific nitrosamine adduct and metabolite of NNK, 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanone.

参考文献

• Kutzer, C., et al.: J. Chromatog. Sci., 35, 1 (1997)