3-aminopyrrolidin-2-one hydrochloride

• ChemBase ID: 24721
• Molecular Formular: C4H9ClN2O
• Molecular Mass: 136.58006
• Monoisotopic Mass: 136.0403406
• SMILES: C1(=O)NCCC1N.Cl
• Canonical SMILES: O=C1NCCC1N.Cl
• InChI: InChI=1S/C4H8N2O.ClH/c5-3-1-2-6-4(3)7;/h3H,1-2,5H2,(H,6,7);1H
• InChIKey: QRKDBIIHVIKHJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-aminopyrrolidin-2-one hydrochloride
• IUPAC Traditional name: 3-aminopyrrolidin-2-one hydrochloride
• Synonyms: 3-Aminopyrrolidin-2-one hydrochloride

Database IDs

• MDL Number: MFCD11506408
• PubChem SID: 160988028
• PubChem CID: 21696835

CALCULATED PROPERTIES

• Acid pKa: 14.424175
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -4.2925467
• LogD (pH = 7.4): -2.6696272
• Log P: -1.6303511
• Molar Refractivity: 25.364 cm^3
• Polarizability: 10.127871 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false