5-methylpiperidine-2,4-dione

• ChemBase ID: 287995
• Molecular Formular: C6H9NO2
• Molecular Mass: 127.14116
• Monoisotopic Mass: 127.06332853
• SMILES: O=C1CC(=O)C(CN1)C
• Canonical SMILES: O=C1NCC(C(=O)C1)C
• InChI: InChI=1S/C6H9NO2/c1-4-3-7-6(9)2-5(4)8/h4H,2-3H2,1H3,(H,7,9)
• InChIKey: MZUKNEQMBPDXHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methylpiperidine-2,4-dione
• IUPAC Traditional name: 5-methylpiperidine-2,4-dione
• Synonyms: 5-Methyl-2,4-piperidinedione

Database IDs

• CAS Number: 118263-96-0
• PubChem SID: 180673526
• PubChem CID: 19898193

CALCULATED PROPERTIES

• Acid pKa: 10.53395
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.10343427
• LogD (pH = 7.4): -0.103748955
• Log P: -0.103430256
• Molar Refractivity: 31.9726 cm^3
• Polarizability: 12.384712 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%