3-aminopiperidin-2-one

• ChemBase ID: 68491
• Molecular Formular: C5H10N2O
• Molecular Mass: 114.1457
• Monoisotopic Mass: 114.07931295
• SMILES: N1C(=O)C(CCC1)N
• Canonical SMILES: O=C1NCCCC1N
• InChI: InChI=1S/C5H10N2O/c6-4-2-1-3-7-5(4)8/h4H,1-3,6H2,(H,7,8)
• InChIKey: YCCMTCQQDULIFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-aminopiperidin-2-one
• IUPAC Traditional name: 3-amino-2-piperidone
• Synonyms: 3-Amino-2-piperidinone; 3-aminopiperidin-2-one

Database IDs

• CAS Number: 1892-22-4
• MDL Number: MFCD09028970; MFCD06809610
• PubChem SID: 162034222
• PubChem CID: 5200225

CALCULATED PROPERTIES

• Acid pKa: 14.55132
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.7957282
• LogD (pH = 7.4): -2.1851985
• Log P: -1.1129884
• Molar Refractivity: 30.0086 cm^3
• Polarizability: 11.95924 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.089

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%