1-methyl-3-phenylpiperazine-2,5-dione

• ChemBase ID: 116844
• Molecular Formular: C11H12N2O2
• Molecular Mass: 204.22518
• Monoisotopic Mass: 204.08987763
• SMILES: C1(=O)N(CC(=O)NC1c1ccccc1)C
• Canonical SMILES: CN1CC(=O)NC(C1=O)c1ccccc1
• InChI: InChI=1S/C11H12N2O2/c1-13-7-9(14)12-10(11(13)15)8-5-3-2-4-6-8/h2-6,10H,7H2,1H3,(H,12,14)
• InChIKey: BKAMTPMNNOFELM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-phenylpiperazine-2,5-dione
• IUPAC Traditional name: 1-methyl-3-phenylpiperazine-2,5-dione
• Synonyms: 1-methyl-3-phenylpiperazine-2,5-dione

Database IDs

• MDL Number: MFCD16631746
• PubChem SID: 162102059
• PubChem CID: 16069192

CALCULATED PROPERTIES

• Acid pKa: 10.906801
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.050462518
• LogD (pH = 7.4): -0.05058077
• Log P: -0.05046101
• Molar Refractivity: 54.8616 cm^3
• Polarizability: 21.230886 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+%