4-methylpiperazine-2,6-dione

• ChemBase ID: 250853
• Molecular Formular: C5H8N2O2
• Molecular Mass: 128.12922
• Monoisotopic Mass: 128.05857751
• SMILES: N1C(=O)CN(CC1=O)C
• Canonical SMILES: CN1CC(=O)NC(=O)C1
• InChI: InChI=1S/C5H8N2O2/c1-7-2-4(8)6-5(9)3-7/h2-3H2,1H3,(H,6,8,9)
• InChIKey: KZVYITBTXCMVDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 60725-35-1
• MDL Number: MFCD07689445
• PubChem SID: 164306763
• PubChem CID: 124723

CALCULATED PROPERTIES

• Acid pKa: 11.5001135
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4564829
• LogD (pH = 7.4): -1.4489836
• Log P: -1.4488525
• Molar Refractivity: 30.9017 cm^3
• Polarizability: 12.091151 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): -0.474

Product Information

• Purity: 95%