3-[1-(13C,2H3)methylpyrrolidin-2-yl]pyridine

• ChemBase ID: 175106
• Molecular Formular: C10H14N2
• Molecular Mass: 163.22421484
• Monoisotopic Mass: 163.1190533
• SMILES: c1cncc(c1)C1N(CCC1)[13CH3]
• Canonical SMILES: [13CH3]N1CCCC1c1cccnc1
• InChI: 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/i1+1
• InChIKey: SNICXCGAKADSCV-OUBTZVSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(^1^3C,^2H₃)methylpyrrolidin-2-yl]pyridine
• IUPAC Traditional name: 3-[1-(^1^3C,^2H₃)methylpyrrolidin-2-yl]pyridine
• Synonyms: 3-(1-Methyl-2-pyrrolidinyl)pyridine-13CD3; (±)-Nicotine-13CD3; (±)-3-(1-Methyl-2-pyrrolidinyl)pyridine-13CD3; (R,S)-Nicotine-13CD3; 1-Methyl-2-(3-pyridyl)pyrrolidine-13CD3; DL-Nicotine-13CD3; rac-Nicotine-13CD3

Database IDs

• CAS Number: 909014-86-4
• PubChem SID: 164231016
• PubChem CID: 46783612

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.9628259
• LogD (pH = 7.4): -0.31012845
• Log P: 1.1625347
• Molar Refractivity: 49.655 cm^3
• Polarizability: 19.449352 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Brown Oil

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - N412424

Labelled rac-Nicotine (N412420). Nicotine is an alkaloid isolated from plants. Nicotine is an active stimulant, having both addictive and carcinogenic properties. Nicotine can be absorbed through the alimentary canal, respiratory tract and intact skin. Ni

REFERENCES

• Guillen, M., et al.: J. Agric. Food Chem., 53, 1093 (2005)
• Alburges, M., et al.: Eur. J. Pharmacol., 573, 124 (2005)
• Roy, K., et al.: Eur. J. Med. Chem., 44, 1941 (2005)