3-bromo-5-(pyrrolidin-2-yl)pyridine

• ChemBase ID: 162910
• Molecular Formular: C9H11BrN2
• Molecular Mass: 227.10104
• Monoisotopic Mass: 226.01056036
• SMILES: c1c(cncc1C1NCCC1)Br
• Canonical SMILES: Brc1cncc(c1)C1CCCN1
• InChI: InChI=1S/C9H11BrN2/c10-8-4-7(5-11-6-8)9-2-1-3-12-9/h4-6,9,12H,1-3H2
• InChIKey: APOQHGHGEPQGOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-(pyrrolidin-2-yl)pyridine
• IUPAC Traditional name: 3-bromo-5-(pyrrolidin-2-yl)pyridine
• Synonyms: 3-Bromo-5-(2-pyrrolidinyl)pyridine; 3-Bromo-5-(pyrrolidin-2-yl)pyridine; 5-Bromo-3-(2-pyrrolidinyl)pyridine; (RS)-3-Bromo Nornicotine

Database IDs

• CAS Number: 71719-06-7
• PubChem SID: 162257045
• PubChem CID: 4403815

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6744031
• LogD (pH = 7.4): -1.0287844
• Log P: 1.5482394
• Molar Refractivity: 51.9831 cm^3
• Polarizability: 20.354038 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B686195

A Nornicotine (N757000) analog used as haptens for immunoassays.

REFERENCES

• Lin, N., et al.: J. Med. Chem., 40, 385 (1997)
• Menzaghi, F., et al.: J. Pharmacol. Exp. Ther., 280, 393 (1997)