4-methylpiperidine-2,6-dione

• ChemBase ID: 286418
• Molecular Formular: C6H9NO2
• Molecular Mass: 127.14116
• Monoisotopic Mass: 127.06332853
• SMILES: N1C(=O)CC(CC1=O)C
• Canonical SMILES: CC1CC(=O)NC(=O)C1
• InChI: InChI=1S/C6H9NO2/c1-4-2-5(8)7-6(9)3-4/h4H,2-3H2,1H3,(H,7,8,9)
• InChIKey: OTQNZVVDFWNHDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylpiperidine-2,6-dione
• IUPAC Traditional name: 4-methylpiperidine-2,6-dione
• Synonyms: 4-methylpiperidine-2,6-dione

Database IDs

• MDL Number: MFCD00047558
• PubChem SID: 180671949
• PubChem CID: 95858

CALCULATED PROPERTIES

• Acid pKa: 11.800564
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.261884
• LogD (pH = 7.4): -0.26190087
• Log P: -0.2618838
• Molar Refractivity: 31.431 cm^3
• Polarizability: 12.384712 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): -0.094

Product Information

• Purity: 95%