3-(1-ethylpyrrolidin-2-yl)pyridine

• ChemBase ID: 168702
• Molecular Formular: C11H16N2
• Molecular Mass: 176.25814
• Monoisotopic Mass: 176.13134852
• SMILES: c1cncc(c1)C1CCCN1CC
• Canonical SMILES: CCN1CCCC1c1cccnc1
• InChI: InChI=1S/C11H16N2/c1-2-13-8-4-6-11(13)10-5-3-7-12-9-10/h3,5,7,9,11H,2,4,6,8H2,1H3
• InChIKey: VXSLBTSUIZUVFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-ethylpyrrolidin-2-yl)pyridine
• IUPAC Traditional name: 3-(1-ethylpyrrolidin-2-yl)pyridine
• Synonyms: Homonicotine; 3-(1-Ethyl-2-pyrrolidinyl)pyridine; (±)-3-(1-Ethyl-2-pyrrolidinyl)pyridine; (RS)-N-Ethyl Nornicotine

Database IDs

• CAS Number: 86900-39-2
• PubChem SID: 162262834
• PubChem CID: 4658388

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.7446165
• LogD (pH = 7.4): -0.2197378
• Log P: 1.5193427
• Molar Refractivity: 54.4036 cm^3
• Polarizability: 21.295593 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Methanol
• Apperance: Light Orange-Brown Liquid

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - E925300

(R,S)-N-Ethyl Nornicotine is a homologue of Nicotine (N412420) and a Nornicotine (N757000) derivative having vasoconstrictor action.

REFERENCES

• Akaike, A., et al.: Brain Res., 644, 181 (1994)
• Galzi, J., et al.: Neuropharmacology, 34, 563 (1994)
• Holladay, M., et al.: J. Med. Chem., 40, 4169 (1994)
• Lloyd, G., et al.: J. Pharmacol. Exp. Ther., 292, 461 (1994)