3,6-dimethylpiperazine-2,5-dione

• ChemBase ID: 145305
• Molecular Formular: C6H10N2O2
• Molecular Mass: 142.1558
• Monoisotopic Mass: 142.07422757
• SMILES: CC1C(=O)NC(C(=O)N1)C
• Canonical SMILES: CC1NC(=O)C(NC1=O)C
• InChI: InChI=1S/C6H10N2O2/c1-3-5(9)8-4(2)6(10)7-3/h3-4H,1-2H3,(H,7,10)(H,8,9)
• InChIKey: WWISPHBAYBECQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-dimethylpiperazine-2,5-dione
• IUPAC Traditional name: 3,6-dimethylpiperazine-2,5-dione
• Synonyms: 3,6-Dimethyl-2,5-piperazinedione; Alanine anhydride; 3,6-Dimethylpiperazine-2,5-dione; 3,6-二甲基哌嗪-2,5-二酮; 丙氨酸酐

Database IDs

• CAS Number: 5625-46-7
• EC Number: 227-058-1
• MDL Number: MFCD00023153
• PubChem SID: 24862320; 162239512
• PubChem CID: 97704

CALCULATED PROPERTIES

• Acid pKa: 10.974503
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.0730393
• LogD (pH = 7.4): -1.0731405
• Log P: -1.073038
• Molar Refractivity: 34.5948 cm^3
• Polarizability: 13.547892 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 283-285 °C(lit.)

Safety Information

• RTECS: TL6380150
• German water hazard class: 3

Product Information

• Purity: 95+%; 99%
• Description: mixture of DL and meso
• Empirical Formula (Hill Notation): C6H10N2O2

DETAILS

Sigma Aldrich - 362557

Packaging
5 g in poly bottle