1-[(4-methoxyphenyl)methyl]piperazin-2-one

• ChemBase ID: 136361
• Molecular Formular: C12H16N2O2
• Molecular Mass: 220.26764
• Monoisotopic Mass: 220.12117776
• SMILES: COc1ccc(cc1)CN1CCNCC1=O
• Canonical SMILES: COc1ccc(cc1)CN1CCNCC1=O
• InChI: InChI=1S/C12H16N2O2/c1-16-11-4-2-10(3-5-11)9-14-7-6-13-8-12(14)15/h2-5,13H,6-9H2,1H3
• InChIKey: JZWPWJJUTSFCHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-methoxyphenyl)methyl]piperazin-2-one
• IUPAC Traditional name: 1-[(4-methoxyphenyl)methyl]piperazin-2-one
• Synonyms: 1-(4-Methoxybenzyl)piperazin-2-one; 1-(4-methoxybenzyl)piperazin-2-one

Database IDs

• CAS Number: 893747-38-1
• MDL Number: MFCD06804116
• PubChem SID: 162230631
• PubChem CID: 20099271

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2338934
• LogD (pH = 7.4): 0.16009068
• Log P: 0.32079127
• Molar Refractivity: 61.5004 cm^3
• Polarizability: 24.055256 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C12H16N2O2

DETAILS

Sigma Aldrich - CBR00244

Other Notes
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Legal Information
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