3,3-dimethyl-6-phenylpiperazine-2,5-dione

• ChemBase ID: 277244
• Molecular Formular: C12H14N2O2
• Molecular Mass: 218.25176
• Monoisotopic Mass: 218.1055277
• SMILES: N1C(=O)C(NC(=O)C1c1ccccc1)(C)C
• Canonical SMILES: O=C1NC(C)(C)C(=O)NC1c1ccccc1
• InChI: InChI=1S/C12H14N2O2/c1-12(2)11(16)13-9(10(15)14-12)8-6-4-3-5-7-8/h3-7,9H,1-2H3,(H,13,16)(H,14,15)
• InChIKey: SRAOVZJNDPAQAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethyl-6-phenylpiperazine-2,5-dione
• IUPAC Traditional name: 3,3-dimethyl-6-phenylpiperazine-2,5-dione
• Synonyms: 3,3-dimethyl-6-phenylpiperazine-2,5-dione

Database IDs

• MDL Number: MFCD19982362
• PubChem SID: 164333154
• PubChem CID: 54594581

CALCULATED PROPERTIES

• Acid pKa: 10.735332
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.7273908
• LogD (pH = 7.4): 0.7272153
• Log P: 0.72739303
• Molar Refractivity: 59.1721 cm^3
• Polarizability: 23.067663 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.872

Product Information

• Purity: 95%