(+/-)-Nicotine
[CAS# 22083-74-5]

Identification

• Classification: Biochemical >> Chinese herbal medicine ingredients
• Name: (+/-)-Nicotine
• Synonyms: 3-(1-Methyl-2-Pyrrolidinyl)Pyridine; Nikotyna; Ortho N-4 And N-5 Dusts
• Molecular Formula: C₁₀H₁₄N₂
• Molecular Weight: 162.23
• CAS Registry Number: 22083-74-5
• SMILES: C2=C(C1N(CCC1)C)C=NC=C2
• InChI: 1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3
• InChIKey: SNICXCGAKADSCV-UHFFFAOYSA-N

Properties

• Density: 1.032g/cm³ (Cal.)
• Boiling point: 244.447°C at 760 mmHg (Cal.)
• Flash point: 101.667°C (Cal.)

References

• (1): Anneli Nordqvist, Jonas Nilsson, Tuulikki Lindmark, Alf Eriksson, Per Garberg, Mats Kihlén . A General Model for Prediction of Caco-2 Cell Permeability, QSAR Comb. Sci. 2004, 23(5), 303-31046 compounds and their Observed logPapp values have been given in paper. "L-alanine" was retrieved as "Alanine", "AZT" as "Zidovudine", "L-Dopa" as "Levodopa" and "Methyl scopolamine" as "N-Methyl scopolamine" from ChemIDplus.
• (2): Mehran Yazdanian, Susan L. Glynn, James L. Wright and Amale Hawi. Correlating Partitioning and Caco-2 Cell Permeability of Structurally Diverse Small Molecular Weight Compounds, Pharm. Res. 1998, 15(9), 1490-1494