2-phenyl-1-(piperazin-1-yl)ethan-1-one

• ChemBase ID: 76624
• Molecular Formular: C12H16N2O
• Molecular Mass: 204.26824
• Monoisotopic Mass: 204.12626314
• SMILES: N1(CCNCC1)C(=O)Cc1ccccc1
• Canonical SMILES: O=C(N1CCNCC1)Cc1ccccc1
• InChI: InChI=1S/C12H16N2O/c15-12(14-8-6-13-7-9-14)10-11-4-2-1-3-5-11/h1-5,13H,6-10H2
• InChIKey: ZIZWHGCVLFSQBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-1-(piperazin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-phenyl-1-(piperazin-1-yl)ethanone
• Synonyms: 1-(Phenylacetyl)piperazine, [2-Oxo-2-(piperazin-1-yl)ethyl]benzene; 2-Phenyl-1-(piperazin-1-yl)ethan-1-one; 1-(phenylacetyl)piperazine

Database IDs

• CAS Number: 88372-33-2
• MDL Number: MFCD01566912
• PubChem SID: 162041528
• PubChem CID: 2873918

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5594057
• LogD (pH = 7.4): 0.15464532
• Log P: 0.71547526
• Molar Refractivity: 59.7366 cm^3
• Polarizability: 23.384295 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 190-191°C/17mm
• Hydrophobicity(logP): 2.26

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 95%