1-benzylpiperazin-2-one

• ChemBase ID: 294017
• Molecular Formular: C11H14N2O
• Molecular Mass: 190.24166
• Monoisotopic Mass: 190.11061308
• SMILES: O=C1CNCCN1Cc1ccccc1
• Canonical SMILES: O=C1CNCCN1Cc1ccccc1
• InChI: InChI=1S/C11H14N2O/c14-11-8-12-6-7-13(11)9-10-4-2-1-3-5-10/h1-5,12H,6-9H2
• InChIKey: BNPCRHWMJSUKDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzylpiperazin-2-one
• IUPAC Traditional name: 1-benzylpiperazin-2-one
• Synonyms: 1-Benzylpiperazin-2-one; 1-benzyl-2-piperazinone

Database IDs

• CAS Number: 59702-21-5
• MDL Number: MFCD04038519
• PubChem SID: 180679548
• PubChem CID: 1514303

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0762222
• LogD (pH = 7.4): 0.31776196
• Log P: 0.47846252
• Molar Refractivity: 55.0372 cm^3
• Polarizability: 21.539526 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%