piperazine-2,6-dione

• ChemBase ID: 67442
• Molecular Formular: C4H6N2O2
• Molecular Mass: 114.10264
• Monoisotopic Mass: 114.04292744
• SMILES: N1C(=O)CNCC1=O
• Canonical SMILES: O=C1CNCC(=O)N1
• InChI: InChI=1S/C4H6N2O2/c7-3-1-5-2-4(8)6-3/h5H,1-2H2,(H,6,7,8)
• InChIKey: CYJAWBVQRMVFEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: piperazine-2,6-dione
• IUPAC Traditional name: piperazine-2,6-dione
• Synonyms: Piperazine-2,6-dione; 2,6-piperazinedione

Database IDs

• CAS Number: 4774-22-5
• MDL Number: MFCD11109779
• PubChem SID: 162033177
• PubChem CID: 338690

CALCULATED PROPERTIES

• Acid pKa: 11.504244
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8573724
• LogD (pH = 7.4): -1.8322645
• Log P: -1.8319005
• Molar Refractivity: 25.607 cm^3
• Polarizability: 10.275481 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%