1-methyl-6-phenylpiperazine-2,3-dione

• ChemBase ID: 116867
• Molecular Formular: C11H12N2O2
• Molecular Mass: 204.22518
• Monoisotopic Mass: 204.08987763
• SMILES: N1(C(=O)C(=O)NCC1c1ccccc1)C
• Canonical SMILES: CN1C(=O)C(=O)NCC1c1ccccc1
• InChI: InChI=1S/C11H12N2O2/c1-13-9(7-12-10(14)11(13)15)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3,(H,12,14)
• InChIKey: IEAMZRRIWURUED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-6-phenylpiperazine-2,3-dione
• IUPAC Traditional name: 1-methyl-6-phenylpiperazine-2,3-dione
• Synonyms: 1-methyl-6-phenylpiperazine-2,3-dione

Database IDs

• MDL Number: MFCD16653119
• PubChem SID: 162101748
• PubChem CID: 45496539

CALCULATED PROPERTIES

• Acid pKa: 11.522253
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.4061063
• LogD (pH = 7.4): 0.40607762
• Log P: 0.40610665
• Molar Refractivity: 55.0869 cm^3
• Polarizability: 21.231926 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.298

Product Information

• Purity: 95+%