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

• ChemBase ID: 808284
• Molecular Formular: C11H14N2O2
• Molecular Mass: 206.24106
• Monoisotopic Mass: 206.1055277
• SMILES: C1(=O)[C@@H](NCCN1)c1cc(ccc1)OC
• Canonical SMILES: COc1cccc(c1)[C@@H]1NCCNC1=O
• InChI: InChI=1S/C11H14N2O2/c1-15-9-4-2-3-8(7-9)10-11(14)13-6-5-12-10/h2-4,7,10,12H,5-6H2,1H3,(H,13,14)/t10-/m0/s1
• InChIKey: AVNDXVHROMRZRS-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-(3-methoxyphenyl)piperazin-2-one
• IUPAC Traditional name: (3S)-3-(3-methoxyphenyl)piperazin-2-one
• Synonyms: (S)-3-(3-METHOXY-PHENYL)-PIPERAZIN-2-ONE

CALCULATED PROPERTIES

• Acid pKa: 13.919664
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.55753136
• LogD (pH = 7.4): 0.27551407
• Log P: 0.30907148
• Molar Refractivity: 56.349 cm^3
• Polarizability: 22.21382 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%