(3S)-3-(2-methylphenyl)piperazin-2-one

• ChemBase ID: 808235
• Molecular Formular: C11H14N2O
• Molecular Mass: 190.24166
• Monoisotopic Mass: 190.11061308
• SMILES: C1(=O)[C@@H](NCCN1)c1c(cccc1)C
• Canonical SMILES: O=C1NCCN[C@H]1c1ccccc1C
• InChI: InChI=1S/C11H14N2O/c1-8-4-2-3-5-9(8)10-11(14)13-7-6-12-10/h2-5,10,12H,6-7H2,1H3,(H,13,14)/t10-/m0/s1
• InChIKey: NAHRUHTWFSFKJA-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-(2-methylphenyl)piperazin-2-one
• IUPAC Traditional name: (3S)-3-(2-methylphenyl)piperazin-2-one
• Synonyms: (3S)-3-(2-METHYLPHENYL)PIPERAZIN-2-ONE

CALCULATED PROPERTIES

• Acid pKa: 14.3733835
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.07882465
• LogD (pH = 7.4): 0.92615473
• Log P: 0.9801641
• Molar Refractivity: 54.927 cm^3
• Polarizability: 21.45999 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%