1-ethylpiperazine-2,3-dione

• ChemBase ID: 78532
• Molecular Formular: C6H10N2O2
• Molecular Mass: 142.1558
• Monoisotopic Mass: 142.07422757
• SMILES: N1CCN(C(=O)C1=O)CC
• Canonical SMILES: CCN1CCNC(=O)C1=O
• InChI: InChI=1S/C6H10N2O2/c1-2-8-4-3-7-5(9)6(8)10/h2-4H2,1H3,(H,7,9)
• InChIKey: ZBEKOEYCWKIMGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethylpiperazine-2,3-dione
• IUPAC Traditional name: 1-ethylpiperazine-2,3-dione
• Synonyms: 1-Ethyl-2,3-piperazinedione; N-Ethylpiperazine-2,3-dione; T 1982C; 1-Ethyl-2,3-dioxopiperazine; N-Ethyl-2,3-diketopiperazine; 1-Ethylpiperazine-2,3-dione; 2,3-Dioxo-1-ethylpiperazine; 1-Ethylpiperazine-2,3-dione; 1-乙基哌嗪二酮

Database IDs

• CAS Number: 59702-31-7
• EC Number: 261-866-5
• MDL Number: MFCD00051825
• Beilstein Number: 879076
• PubChem SID: 162043296
• PubChem CID: 108812

CALCULATED PROPERTIES

• Acid pKa: 11.669067
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0213258
• LogD (pH = 7.4): -1.0213463
• Log P: -1.0213256
• Molar Refractivity: 35.5527 cm^3
• Polarizability: 13.547892 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: White Solid
• Melting Point: 106-110°C; 113-124°C; 123-125°C
• Hydrophobicity(logP): -0.389

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: Irritant
• RTECS: TL6380250
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%

DETAILS

Toronto Research Chemicals - E917360

An intermediate used in the new process for the synthesis of Piperacillin sodium.

REFERENCES

• Daley, D., et al.: Pathology, 28, 167 (1996)
• Bossuyt, X., et al.: Clin. Chem., 48, 204 (1996)
• Brooker, G., et al.: Ann. Clin. Biochem., 44, 406 (1996)