1-(3,4-dimethylphenyl)piperazin-2-one

• ChemBase ID: 808111
• Molecular Formular: C12H16N2O
• Molecular Mass: 204.26824
• Monoisotopic Mass: 204.12626314
• SMILES: C1(=O)CNCCN1c1cc(c(cc1)C)C
• Canonical SMILES: O=C1CNCCN1c1ccc(c(c1)C)C
• InChI: InChI=1S/C12H16N2O/c1-9-3-4-11(7-10(9)2)14-6-5-13-8-12(14)15/h3-4,7,13H,5-6,8H2,1-2H3
• InChIKey: CCQYPNIPUIETRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dimethylphenyl)piperazin-2-one
• IUPAC Traditional name: 1-(3,4-dimethylphenyl)piperazin-2-one
• Synonyms: 1-(3,4-DIMETHYL-PHENYL)-PIPERAZIN-2-ONE

Database IDs

• CAS Number: 907972-53-6

CALCULATED PROPERTIES

• Acid pKa: 17.63023
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.19602786
• LogD (pH = 7.4): 1.356171
• Log P: 1.4387907
• Molar Refractivity: 60.2846 cm^3
• Polarizability: 23.21636 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%