1-phenylpiperazin-2-one

• ChemBase ID: 310410
• Molecular Formular: C10H12N2O
• Molecular Mass: 176.21508
• Monoisotopic Mass: 176.09496301
• SMILES: N1(C(=O)CNCC1)c1ccccc1
• Canonical SMILES: O=C1CNCCN1c1ccccc1
• InChI: InChI=1S/C10H12N2O/c13-10-8-11-6-7-12(10)9-4-2-1-3-5-9/h1-5,11H,6-8H2
• InChIKey: YWUNGYFXNDOGNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenylpiperazin-2-one
• IUPAC Traditional name: 1-phenylpiperazin-2-one
• Synonyms: 1-PHENYL-PIPERAZIN-2-ONE; 1-phenylpiperazin-2-one

Database IDs

• CAS Number: 90917-86-5
• MDL Number: MFCD06658505

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.8160672
• LogD (pH = 7.4): 0.3320251
• Log P: 0.41194785
• Molar Refractivity: 50.2022 cm^3
• Polarizability: 19.68641 Å^3
• Polar Surface Area: 32.34 Å^2
• Acid pKa: 17.62745
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%