3-phenylpiperazin-2-one

• ChemBase ID: 265772
• Molecular Formular: C10H12N2O
• Molecular Mass: 176.21508
• Monoisotopic Mass: 176.09496301
• SMILES: C1(=O)C(NCCN1)c1ccccc1
• Canonical SMILES: O=C1NCCNC1c1ccccc1
• InChI: InChI=1S/C10H12N2O/c13-10-9(11-6-7-12-10)8-4-2-1-3-5-8/h1-5,9,11H,6-7H2,(H,12,13)
• InChIKey: WKFFHKBGGZHQAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenylpiperazin-2-one
• IUPAC Traditional name: 3-phenylpiperazin-2-one
• Synonyms: 3-phenylpiperazin-2-one

Database IDs

• CAS Number: 5368-28-5
• MDL Number: MFCD01871361
• PubChem SID: 164321682
• PubChem CID: 250681

CALCULATED PROPERTIES

• Acid pKa: 14.260792
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.540622
• LogD (pH = 7.4): 0.4190445
• Log P: 0.46674275
• Molar Refractivity: 49.8858 cm^3
• Polarizability: 19.694622 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 0.76

Product Information

• Purity: 95%; 95+%; 98%