4-aminopyrrolidin-2-one

• ChemBase ID: 116449
• Molecular Formular: C4H8N2O
• Molecular Mass: 100.11912
• Monoisotopic Mass: 100.06366289
• SMILES: C1(=O)NCC(C1)N
• Canonical SMILES: NC1CC(=O)NC1
• InChI: InChI=1S/C4H8N2O/c5-3-1-4(7)6-2-3/h3H,1-2,5H2,(H,6,7)
• InChIKey: JIMSBKAHGYGPLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-aminopyrrolidin-2-one
• IUPAC Traditional name: 4-aminopyrrolidin-2-one
• Synonyms: 4-Aminopyrrolidin-2-one hydrochloride; 4-aminopyrrolidin-2-one

Database IDs

• MDL Number: MFCD11519397; MFCD11518883
• PubChem SID: 162101555
• PubChem CID: 13195064

CALCULATED PROPERTIES

• Acid pKa: 14.645572
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -4.4935822
• LogD (pH = 7.4): -3.1388233
• Log P: -1.6054872
• Molar Refractivity: 25.1229 cm^3
• Polarizability: 10.127871 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -1.642
• Hydrophobicity(logP): -1.074

Product Information

• Purity: 95%; 95+%
• Salt Data: HCl