1-(2-phenylethyl)piperazine-2,6-dione

• ChemBase ID: 10834
• Molecular Formular: C12H14N2O2
• Molecular Mass: 218.25176
• Monoisotopic Mass: 218.1055277
• SMILES: N1(C(=O)CNCC1=O)CCc1ccccc1
• Canonical SMILES: O=C1CNCC(=O)N1CCc1ccccc1
• InChI: InChI=1S/C12H14N2O2/c15-11-8-13-9-12(16)14(11)7-6-10-4-2-1-3-5-10/h1-5,13H,6-9H2
• InChIKey: XBHWPKXZICRGPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-phenylethyl)piperazine-2,6-dione
• IUPAC Traditional name: 1-(2-phenylethyl)piperazine-2,6-dione
• Synonyms: 1-(2-Phenylethyl)piperazine-2,6-dione

Database IDs

• CAS Number: 247128-18-3
• MDL Number: MFCD00194545
• PubChem SID: 160974141
• PubChem CID: 746938

CALCULATED PROPERTIES

• Acid pKa: 18.953747
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.379214
• LogD (pH = 7.4): 0.4045768
• Log P: 0.40490994
• Molar Refractivity: 59.8713 cm^3
• Polarizability: 23.456509 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false