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

• ChemBase ID: 116909
• Molecular Formular: C9H10N2O
• Molecular Mass: 162.1885
• Monoisotopic Mass: 162.07931295
• SMILES: N1C(=O)CC(C1)c1cnccc1
• Canonical SMILES: O=C1NCC(C1)c1cccnc1
• InChI: InChI=1S/C9H10N2O/c12-9-4-8(6-11-9)7-2-1-3-10-5-7/h1-3,5,8H,4,6H2,(H,11,12)
• InChIKey: MZFLMYXJIGUFBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyridin-3-yl)pyrrolidin-2-one
• IUPAC Traditional name: 4-(pyridin-3-yl)pyrrolidin-2-one
• Synonyms: 4-pyridin-3-ylpyrrolidin-2-one; 4-(pyridin-3-yl)pyrrolidin-2-one; 4-(3-Pyridinyl)-2-pyrrolidinone

Database IDs

• CAS Number: 55656-99-0
• MDL Number: MFCD16653126
• PubChem SID: 162102046
• PubChem CID: 49657890

CALCULATED PROPERTIES

• Acid pKa: 14.040198
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.3841169
• LogD (pH = 7.4): -0.299725
• Log P: -0.29850492
• Molar Refractivity: 44.6676 cm^3
• Polarizability: 17.273785 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 71°C
• Partition Coefficient: -0.347
• Hydrophobicity(logP): -0.912

Product Information

• Purity: 95%; 95+%

DETAILS

Toronto Research Chemicals - P991790

4-(3-Pyridinyl)-2-pyrrolidinone is a derivative isonornicotine used in the preparation of anti-cancer agents.

REFERENCES

• Floch, L'. et al.: Chem. Pap., 51, 416 (1997)