3-(pyrrolidin-2-yl)(2H4)pyridine

• ChemBase ID: 175692
• Molecular Formular: C9H12N2
• Molecular Mass: 148.20498
• Monoisotopic Mass: 148.10004839
• SMILES: c1cncc(c1)C1NCCC1
• Canonical SMILES: C1CNC(C1)c1cccnc1
• InChI: InChI=1S/C9H12N2/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1,3,5,7,9,11H,2,4,6H2
• InChIKey: MYKUKUCHPMASKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyrrolidin-2-yl)(^2H₄)pyridine
• IUPAC Traditional name: 3-(pyrrolidin-2-yl)(^2H₄)pyridine
• Synonyms: 3-(2-Pyrrolidinyl)pyridine-d4; (±)-1'-Demethylnicotine-d4; (±)-3-(2-Pyrrolidinyl)pyridine-d4; (±)-Nornicotine-d4; 2-(3-Pyridinyl)pyrrolidine-d4; 3-(Pyrrolidin-2-yl)pyridine-d4; (RS)-Nornicotine-d4

Database IDs

• CAS Number: 66148-18-3
• PubChem SID: 164231602
• PubChem CID: 12147170

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.4496567
• LogD (pH = 7.4): -1.8956487
• Log P: 0.7794868
• Molar Refractivity: 44.3603 cm^3
• Polarizability: 17.628906 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Water
• Apperance: Pale Yellow Oil

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - N757010

Labelled (RS)-Nornicotine (N757000). (RS)-Nornicotine is a tobacco alkaloid and the major Nicotine (N412420) metabolite in brain. Nornicotine appears to activate different nAChR subtypes, has a better pharmacokinetic profile, and produces less toxicity th

REFERENCES

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• Rivenson, A., et al.: Cancer Res., 48, 6912 (1988)
• Hoffmann, D., et al.: Chem. Res. Toxicol., 14, 767 (1988)
• Kool, J., et al.: J. Med. Chem., 49, 3287 (1988)
• Kool, J., et al.: Drug Metab. Dispos., 35, 6