5-(aminomethyl)pyrrolidin-2-one

• ChemBase ID: 293427
• Molecular Formular: C5H10N2O
• Molecular Mass: 114.1457
• Monoisotopic Mass: 114.07931295
• SMILES: O=C1NC(CN)CC1
• Canonical SMILES: NCC1CCC(=O)N1
• InChI: InChI=1S/C5H10N2O/c6-3-4-1-2-5(8)7-4/h4H,1-3,6H2,(H,7,8)
• InChIKey: GFOAHABINHRDKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(aminomethyl)pyrrolidin-2-one
• IUPAC Traditional name: 5-(aminomethyl)pyrrolidin-2-one
• Synonyms: 5-(Aminomethyl)pyrrolidin-2-one; 5-AMINOMETHYL-PYRROLIDIN-2-ONE

Database IDs

• CAS Number: 154148-69-3
• MDL Number: MFCD06738893
• PubChem SID: 180678958
• PubChem CID: 14143189

CALCULATED PROPERTIES

• Acid pKa: 14.683892
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -4.262483
• LogD (pH = 7.4): -3.084241
• Log P: -1.316826
• Molar Refractivity: 29.8779 cm^3
• Polarizability: 11.95924 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%