(5S)-5-phenylpiperazin-2-one

• ChemBase ID: 808190
• Molecular Formular: C10H12N2O
• Molecular Mass: 176.21508
• Monoisotopic Mass: 176.09496301
• SMILES: C1(=O)CN[C@H](CN1)c1ccccc1
• Canonical SMILES: O=C1NC[C@@H](NC1)c1ccccc1
• InChI: InChI=1S/C10H12N2O/c13-10-7-11-9(6-12-10)8-4-2-1-3-5-8/h1-5,9,11H,6-7H2,(H,12,13)/t9-/m1/s1
• InChIKey: RMZGIXQVAQTNNP-SECBINFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S)-5-phenylpiperazin-2-one
• IUPAC Traditional name: (5S)-5-phenylpiperazin-2-one
• Synonyms: (S)-5-PHENYLPIPERAZIN-2-ONE

Database IDs

• CAS Number: 1240585-39-0

CALCULATED PROPERTIES

• Acid pKa: 14.38982
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.70676726
• LogD (pH = 7.4): 0.26521337
• Log P: 0.31455353
• Molar Refractivity: 49.8107 cm^3
• Polarizability: 19.69573 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%