(2S)-1-methyl-2-(pyridin-3-yl)-3,4-dihydro-2H-pyrrol-1-ium perchloric acid perchlorate

• ChemBase编号: 175121
• 分子式: C10H14Cl2N2O8
• 平均质量: 361.13276
• 单一同位素质量: 360.01272078
• SMILES: c1cncc(c1)[C@@H]1CCC=[N+]1C.O[Cl](=O)(=O)=O.[O-][Cl](=O)(=O)=O
• Canonical SMILES: O[Cl](=O)(=O)=O.[O-][Cl](=O)(=O)=O.C[N+]1=CCC[C@H]1c1cccnc1
• InChI: InChI=1S/C10H13N2.2ClHO4/c1-12-7-3-5-10(12)9-4-2-6-11-8-9;2*2-1(3,4)5/h2,4,6-8,10H,3,5H2,1H3;2*(H,2,3,4,5)/q+1;;/p-1/t10-;;/m0../s1
• InChIKey: YVNQUFIXEFYECT-XRIOVQLTSA-M

名称和登记号

名称

• IUPAC标准名: (2S)-1-methyl-2-(pyridin-3-yl)-3,4-dihydro-2H-pyrrol-1-ium perchloric acid perchlorate
• IUPAC传统名: (2S)-1-methyl-2-(pyridin-3-yl)-3,4-dihydro-2H-pyrrol-1-ium perchloric acid perchlorate
• 别名: S-(-)-Nicotine-Δ1'(5')-iminium Ion Diperchlorate Salt; (S)-3,4-Dihydro-1-methyl-2-(3-pyridinyl)-2H-pyrrolium Perchlorate Perchlorate; S-(-)-Nicotine-Δ1'(5')-iminium Diperchlorate Salt

登记号

• CAS号: 71014-67-0
• PubChem SID: 164231031
• PubChem CID: 71751017

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): -2.902467
• LogD (pH = 7.4): -2.8689682
• Log P: -2.86852
• 摩尔折射率: 59.8049 cm^3
• 极化性: 18.922777 Å^3
• 极化表面积: 15.9 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: Slightly Sol. in Methanol; Water
• 外观: White Powder
• 熔点: >190°C (dec.)

详细说明

Toronto Research Chemicals - N425750

S-(-)-Nicotine-Δ1’(5’)-iminium diperchlorate is an intermediate in the synthesis of Nicotine (N412420) metabolites.

参考文献

• Peterson, L.A., et al.: J. Med. Chem., 30, 249 (1987)
• Obach, R.S., et al.: Biochem. Pharmacol., 37, 4601 (1987)