1-(4-methylphenyl)piperazin-2-one

• ChemBase ID: 810380
• Molecular Formular: C11H14N2O
• Molecular Mass: 190.24166
• Monoisotopic Mass: 190.11061308
• SMILES: C1(=O)CNCCN1c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCNCC1=O
• InChI: InChI=1S/C11H14N2O/c1-9-2-4-10(5-3-9)13-7-6-12-8-11(13)14/h2-5,12H,6-8H2,1H3
• InChIKey: ZBQNNURBKIYZIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylphenyl)piperazin-2-one
• IUPAC Traditional name: 1-(4-methylphenyl)piperazin-2-one
• Synonyms: 1-(4-METHYLPHENYL)PIPERAZIN-2-ONE

Database IDs

• CAS Number: 893748-24-8

CALCULATED PROPERTIES

• Acid pKa: 17.630594
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.3147744
• LogD (pH = 7.4): 0.8432342
• Log P: 0.92536926
• Molar Refractivity: 55.2434 cm^3
• Polarizability: 21.451126 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%