3-(1-methylpyrrolidin-2-yl)(2H4)pyridine

• ChemBase ID: 175107
• Molecular Formular: C10H14N2
• Molecular Mass: 162.23156
• Monoisotopic Mass: 162.11569846
• SMILES: c1cncc(c1)C1N(CCC1)C
• Canonical SMILES: CN1CCCC1c1cccnc1
• 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
• InChIKey: SNICXCGAKADSCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methylpyrrolidin-2-yl)(^2H₄)pyridine
• IUPAC Traditional name: 3-(1-methylpyrrolidin-2-yl)(^2H₄)pyridine
• Synonyms: 3-(1-Methyl-2-pyrrolidinyl)pyridine-2,4,5,6-d4; (±)-Nicotine-d4; (±)-3-(1-Methyl-2-pyrrolidinyl)pyridine-d4; (R,S)-Nicotine-d4; 1-Methyl-2-(3-pyridyl)pyrrolidine-d4; DL-Nicotine-d4; rac-Nicotine-d4

Database IDs

• CAS Number: 350818-69-8
• PubChem SID: 164231017
• PubChem CID: 45040014

CALCULATED PROPERTIES

• Log P: 1.1625347
• Molar Refractivity: 49.655 cm^3
• Polarizability: 19.47503 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Donor: 0
• LogD (pH = 5.5): -1.9628259
• LogD (pH = 7.4): -0.31012845
• H Acceptors: 2

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Yellow to Orange oil

Safety Information

• Storage Condition: Amber Vial, Refrigerator, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - N412427

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

• Ferretti, G., et al.: J. Med. Chem., 45, 4724 (2002)
• Guillen, M., et al.: J. Agric. Food Chem., 53, 1093 (2002)
• Ramunno, A., et al.: Bioorg. Med. Chem. Lett., 15, 3237 (2002)
• Alburges, M., et al.: Eur. J. Pharmacol., 573, 124 (2002)