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

• ChemBase ID: 808107
• Molecular Formular: C12H16N2O
• Molecular Mass: 204.26824
• Monoisotopic Mass: 204.12626314
• SMILES: C1(=O)CNCCN1c1c(c(ccc1)C)C
• Canonical SMILES: O=C1CNCCN1c1cccc(c1C)C
• InChI: InChI=1S/C12H16N2O/c1-9-4-3-5-11(10(9)2)14-7-6-13-8-12(14)15/h3-5,13H,6-8H2,1-2H3
• InChIKey: KUCICAZLPSEUTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 907972-44-5

CALCULATED PROPERTIES

• Acid pKa: 17.625416
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.19819972
• LogD (pH = 7.4): 1.356573
• Log P: 1.4387907
• Molar Refractivity: 60.2846 cm^3
• Polarizability: 23.217329 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%