N-methyl-4-oxo-4-(pyridin-3-yl)butanamide

• ChemBase编号: 174140
• 分子式: C10H12N2O2
• 平均质量: 192.21448
• 单一同位素质量: 192.08987763
• SMILES: c1ccncc1C(=O)CCC(=O)NC
• Canonical SMILES: CNC(=O)CCC(=O)c1cccnc1
• InChI: InChI=1S/C10H12N2O2/c1-11-10(14)5-4-9(13)8-3-2-6-12-7-8/h2-3,6-7H,4-5H2,1H3,(H,11,14)
• InChIKey: WOOSCPWOYYLIHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-oxo-4-(pyridin-3-yl)butanamide
• IUPAC传统名: N-methyl-4-oxo-4-(pyridin-3-yl)butanamide
• 别名: 5’-Hydroxycotinine; γ-(3-Pyridyl)-γ-oxo-N-methylbutyramide; N-Methyl-γ-oxo-3-pyridinebutanamide

登记号

• CAS号: 713-05-3
• PubChem SID: 164230050
• PubChem CID: 436

理论计算性质

• Acid pKa: 14.409848
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.4529984
• LogD (pH = 7.4): -0.4452824
• Log P: -0.4451829
• 摩尔折射率: 51.9161 cm^3
• 极化性: 19.913424 Å^3
• 极化表面积: 59.06 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
• 外观: Light Yellow Crystalline Solid
• 熔点: 117-120°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - M325855

An metabolite of Cotinine. In equilibrium with 5’-Hydroxycotinine the cyclized form.

参考文献

• Morselli, P.L, et al.: J. Med. Chem., 10, 1033 (1967)
• Murphy, S.E. et. al.: Chem. Res. Toxicol. 12, 639 (1999)