4-oxo-4-(pyridin-3-yl)butanal

• ChemBase编号: 176050
• 分子式: C9H9NO2
• 平均质量: 163.17326
• 单一同位素质量: 163.06332853
• SMILES: c1ccncc1C(=O)CCC=O
• Canonical SMILES: O=CCCC(=O)c1cccnc1
• InChI: InChI=1S/C9H9NO2/c11-6-2-4-9(12)8-3-1-5-10-7-8/h1,3,5-7H,2,4H2
• InChIKey: CFONOJVUTZAMCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-oxo-4-(pyridin-3-yl)butanal
• IUPAC传统名: 4-oxo-4-(pyridin-3-yl)butanal
• 别名: γ-Oxo-3-pyridinebutanal; 4-Oxo-1-(3-pyridyl)-1-butanone; 4-Oxo-4-(3-pyridyl)butanal

登记号

• CAS号: 76014-80-7
• PubChem SID: 164231960
• PubChem CID: 115084

理论计算性质

• Acid pKa: 12.706053
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.028352557
• LogD (pH = 7.4): -0.020634277
• Log P: -0.020532597
• 摩尔折射率: 44.2718 cm^3
• 极化性: 16.929283 Å^3
• 极化表面积: 47.03 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: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• 外观: Yellowish Brown Oil

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - O859250

A metabolite of the tobacco-specific nitrosamine, NNK (Cat. #M32575). This compound is unstable and cannot be stored for more than six months.

参考文献

• Hecht, S.S., et al.: Cancer Res., 40, 4144 (1980)
• Kutzer, C., et al.: J. Chromatog. Sci., 35, 1 (1997)