4-hydroxy-1-(pyridin-3-yl)(3,3,4,4-2H4)butan-1-one

• ChemBase编号: 171245
• 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)(3,3,4,4-^2H₄)butan-1-one
• IUPAC传统名: 4-hydroxy-1-(pyridin-3-yl)(3,3,4,4-^2H₄)butan-1-one
• 别名: HPB-D4; 4-Hydroxy-1-(3-pyridyl)-1-butanone (3,3,4,4-D4)

登记号

• CAS号: 359435-75-9
• PubChem SID: 164227155
• PubChem CID: 45039510

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: 17.473024 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: Dichloromethane; Ether; Ethyl Acetate; Methanol
• 外观: Off-White to Pale Yellow Low Melting Solid
• 熔点: 39-41°C

安全信息

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

详细说明

Toronto Research Chemicals - H953005

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