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

• ChemBase ID: 267324
• Molecular Formular: C9H10N2O
• Molecular Mass: 162.1885
• Monoisotopic Mass: 162.07931295
• SMILES: N1C(=O)CC(C1)c1ncccc1
• Canonical SMILES: O=C1NCC(C1)c1ccccn1
• InChI: InChI=1S/C9H10N2O/c12-9-5-7(6-11-9)8-3-1-2-4-10-8/h1-4,7H,5-6H2,(H,11,12)
• InChIKey: QSHDIJPPAHJALG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyridin-2-yl)pyrrolidin-2-one
• IUPAC Traditional name: 4-(pyridin-2-yl)pyrrolidin-2-one
• Synonyms: 4-(pyridin-2-yl)pyrrolidin-2-one

Database IDs

• MDL Number: MFCD16547557
• PubChem SID: 164323234
• PubChem CID: 47002994

CALCULATED PROPERTIES

• Acid pKa: 14.046611
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.12533852
• LogD (pH = 7.4): -0.09112364
• Log P: -0.09066805
• Molar Refractivity: 44.1927 cm^3
• Polarizability: 17.274372 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): -0.912

Product Information

• Purity: 95%