1,4-diacetylpiperazine-2,5-dione

• ChemBase ID: 40208
• Molecular Formular: C8H10N2O4
• Molecular Mass: 198.176
• Monoisotopic Mass: 198.06405681
• SMILES: N1(C(=O)CN(C(=O)C1)C(=O)C)C(=O)C
• Canonical SMILES: CC(=O)N1CC(=O)N(CC1=O)C(=O)C
• InChI: InChI=1S/C8H10N2O4/c1-5(11)9-3-8(14)10(6(2)12)4-7(9)13/h3-4H2,1-2H3
• InChIKey: CBBKKVPJPRZOCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-diacetylpiperazine-2,5-dione
• IUPAC Traditional name: 1,4-diacetylpiperazine-2,5-dione
• Synonyms: 1,4-Diacetyltetrahydro-2,5-pyrazinedione; N,N′-Diacetyl-2,5-dioxopiperazine; 1,4-Diacetyl-2,5-piperazinedione

Database IDs

• CAS Number: 3027-05-2
• MDL Number: MFCD00059789
• Beilstein Number: 188115
• PubChem SID: 162044971
• PubChem CID: 540371

CALCULATED PROPERTIES

• Acid pKa: 14.301927
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.2333498
• LogD (pH = 7.4): -2.23335
• Log P: -2.2333498
• Molar Refractivity: 44.7388 cm^3
• Polarizability: 17.502085 Å^3
• Polar Surface Area: 74.76 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 100 °C; 99-100°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/38-43
• Safety Statements: 26-36/37
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H317-H319
• GHS Precautionary statements: P280-P305 + P351 + P338

Product Information

• Purity: >95%; ≥98% (HPLC)
• Empirical Formula (Hill Notation): C8H10N2O4

DETAILS

Sigma Aldrich - 728489

Packaging
1, 5 g in poly tube