4-aminopiperidin-2-one

• ChemBase ID: 293620
• Molecular Formular: C5H10N2O
• Molecular Mass: 114.1457
• Monoisotopic Mass: 114.07931295
• SMILES: O=C1NCCC(N)C1
• Canonical SMILES: NC1CCNC(=O)C1
• InChI: InChI=1S/C5H10N2O/c6-4-1-2-7-5(8)3-4/h4H,1-3,6H2,(H,7,8)
• InChIKey: SLZBOFGNZPNOOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-aminopiperidin-2-one
• IUPAC Traditional name: 4-aminopiperidin-2-one
• Synonyms: 4-Aminopiperidin-2-one

Database IDs

• CAS Number: 5513-66-6
• MDL Number: MFCD17016140
• PubChem SID: 180679151
• PubChem CID: 19980260

CALCULATED PROPERTIES

• Acid pKa: 14.827441
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -4.514265
• LogD (pH = 7.4): -3.4468079
• Log P: -1.5455275
• Molar Refractivity: 29.9883 cm^3
• Polarizability: 11.95924 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%