(3R)-3-phenylpiperazin-2-one

• ChemBase ID: 808234
• Molecular Formular: C10H12N2O
• Molecular Mass: 176.21508
• Monoisotopic Mass: 176.09496301
• SMILES: C1(=O)[C@H](NCCN1)c1ccccc1
• Canonical SMILES: O=C1NCCN[C@@H]1c1ccccc1
• 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)/t9-/m1/s1
• InChIKey: WKFFHKBGGZHQAX-SECBINFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-3-phenylpiperazin-2-one
• IUPAC Traditional name: (3R)-3-phenylpiperazin-2-one
• Synonyms: (3R)-3-PHENYLPIPERAZIN-2-ONE

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

Product Information

• Purity: 98%