pyrrolidin-3-one

• ChemBase ID: 90754
• Molecular Formular: C4H7NO
• Molecular Mass: 85.10448
• Monoisotopic Mass: 85.05276385
• SMILES: N1CC(=O)CC1
• Canonical SMILES: O=C1CNCC1
• InChI: InChI=1S/C4H7NO/c6-4-1-2-5-3-4/h5H,1-3H2
• InChIKey: QGKLPGKXAVVPOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyrrolidin-3-one
• IUPAC Traditional name: pyrrolidin-3-one
• Synonyms: 3-Oxopyrrolidine; Pyrrolidin-3-one

Database IDs

• CAS Number: 96-42-4
• PubChem SID: 162077486
• PubChem CID: 233208

CALCULATED PROPERTIES

• Acid pKa: 17.080202
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.7609324
• LogD (pH = 7.4): -1.0402718
• Log P: -0.44692788
• Molar Refractivity: 22.4694 cm^3
• Polarizability: 8.974372 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 98%