1-aminopyrrolidin-2-one

• ChemBase ID: 117989
• Molecular Formular: C4H8N2O
• Molecular Mass: 100.11912
• Monoisotopic Mass: 100.06366289
• SMILES: N1(C(=O)CCC1)N
• Canonical SMILES: O=C1CCCN1N
• InChI: InChI=1S/C4H8N2O/c5-6-3-1-2-4(6)7/h1-3,5H2
• InChIKey: LSROBYZLBGODRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-aminopyrrolidin-2-one
• IUPAC Traditional name: 1-aminopyrrolidin-2-one
• Synonyms: 1-aminopyrrolidin-2-one hydrochloride; 1-aminopyrrolidin-2-one

Database IDs

• CAS Number: 20386-22-5
• MDL Number: MFCD09258892; MFCD07786587
• PubChem SID: 162089738
• PubChem CID: 12494974

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.88494724
• LogD (pH = 7.4): -0.8761977
• Log P: -0.876085
• Molar Refractivity: 26.742 cm^3
• Polarizability: 10.032818 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47 - 49°C
• Partition Coefficient: -0.978
• Hydrophobicity(logP): -1.233

Product Information

• Purity: 95%; 95+%
• Salt Data: HCl