5-(pyridin-3-yl)pyrrolidin-2-one

• ChemBase ID: 175593
• Molecular Formular: C9H10N2O
• Molecular Mass: 162.1885
• Monoisotopic Mass: 162.07931295
• SMILES: c1cncc(c1)C1CCC(=O)N1
• Canonical SMILES: O=C1CCC(N1)c1cccnc1
• InChI: InChI=1S/C9H10N2O/c12-9-4-3-8(11-9)7-2-1-5-10-6-7/h1-2,5-6,8H,3-4H2,(H,11,12)
• InChIKey: FXFANIORDKRCCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(pyridin-3-yl)pyrrolidin-2-one
• IUPAC Traditional name: 5-pyridin-3-ylpyrrolidin-2-one
• Synonyms: 5-(3-Pyridinyl)-2-pyrrolidinone; (+/-)-Demethylcotinine; (+/-)-Norcotinine; (R,S)-Norcotinine

Database IDs

• CAS Number: 17708-87-1
• PubChem SID: 164231503
• PubChem CID: 413

CALCULATED PROPERTIES

• Acid pKa: 13.758678
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.081844196
• LogD (pH = 7.4): -0.013997933
• Log P: -0.013041538
• Molar Refractivity: 44.3838 cm^3
• Polarizability: 17.271975 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Ethyl Acetate
• Apperance: White Solid
• Melting Point: 94-96°C

Safety Information

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

DETAILS

Toronto Research Chemicals - N662000

A metabolite of (+/-)-Cotinine.

REFERENCES

• Morselli, P.L., et al.: J. Med. Chem., 10, 1033 (1967)