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

• ChemBase ID: 78454
• Molecular Formular: C12H16N2O2
• Molecular Mass: 220.26764
• Monoisotopic Mass: 220.12117776
• SMILES: O(c1ccccc1)CC(=O)N1CCNCC1
• Canonical SMILES: O=C(N1CCNCC1)COc1ccccc1
• InChI: InChI=1S/C12H16N2O2/c15-12(14-8-6-13-7-9-14)10-16-11-4-2-1-3-5-11/h1-5,13H,6-10H2
• InChIKey: XZCPXUCNSORUCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenoxy-1-(piperazin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-phenoxy-1-(piperazin-1-yl)ethanone
• Synonyms: 1-(Phenoxyacetyl)piperazine

Database IDs

• CAS Number: 92114-37-9
• MDL Number: MFCD01909483
• PubChem SID: 162043221
• PubChem CID: 771959

CALCULATED PROPERTIES

• Acid pKa: 16.56325
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8767478
• LogD (pH = 7.4): -0.1627142
• Log P: 0.398039
• Molar Refractivity: 60.9768 cm^3
• Polarizability: 24.059599 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant