(3S)-3-benzylpiperazin-2-one

• ChemBase ID: 808397
• Molecular Formular: C11H14N2O
• Molecular Mass: 190.24166
• Monoisotopic Mass: 190.11061308
• SMILES: C1(=O)[C@@H](NCCN1)Cc1ccccc1
• Canonical SMILES: O=C1NCCN[C@H]1Cc1ccccc1
• InChI: InChI=1S/C11H14N2O/c14-11-10(12-6-7-13-11)8-9-4-2-1-3-5-9/h1-5,10,12H,6-8H2,(H,13,14)/t10-/m0/s1
• InChIKey: XEJMAPBQIWVIRL-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-benzylpiperazin-2-one
• IUPAC Traditional name: (3S)-3-benzylpiperazin-2-one
• Synonyms: (3S)-3-BENZYLPIPERAZIN-2-ONE

Database IDs

• CAS Number: 134676-49-6

CALCULATED PROPERTIES

• Acid pKa: 14.458026
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.63674694
• LogD (pH = 7.4): 0.6407739
• Log P: 0.75540394
• Molar Refractivity: 54.6408 cm^3
• Polarizability: 21.541508 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%