(2S)-1-methyl-2-(pyridin-3-yl)pyrrolidin-1-ium-1-olate

• ChemBase编号: 175125
• 分子式: C10H14N2O
• 平均质量: 178.23096
• 单一同位素质量: 178.11061308
• SMILES: C1[C@H]([N+](CC1)([O-])C)c1cccnc1
• Canonical SMILES: [O-][N+]1(C)CCC[C@H]1c1cccnc1
• InChI: InChI=1S/C10H14N2O/c1-12(13)7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-,12?/m0/s1
• InChIKey: RWFBQHICRCUQJJ-NUHJPDEHSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-methyl-2-(pyridin-3-yl)pyrrolidin-1-ium-1-olate
• IUPAC传统名: (2S)-1-methyl-2-(pyridin-3-yl)pyrrolidin-1-ium-1-olate
• 别名: (1'S,2'S)-Nicotine 1'-Oxide and (1'R,2'S)-Nicotine 1'-Oxide Mixture

登记号

• PubChem SID: 164231035
• PubChem CID: 68107

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.024156854
• LogD (pH = 7.4): 0.037301652
• Log P: 0.03815951
• 摩尔折射率: 51.6999 cm^3
• 极化性: 19.558786 Å^3
• 极化表面积: 39.77 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Methanol; Dichloromethane; Ethanol; Water,
• 外观: Amber Oil to Pale Yellow Semi Solid

安全信息

• 保存条件: Amber Vial, -20°C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - N427510

Nicotine-1’-N-oxide is a derivative of Nicotine (N412420) found in the leaves, stems, and roots of N. tabacum, N. affinis and N. sylvestris. Nicotine-1’-N-oxide has also been identified as a metabolite of nicotine in animals and in man. The metabolism of

参考文献

• Phillipson, J.D., et al.: Phytochemistry, 14, 2683 (1975)