(3S)-3-[(2-methoxyphenyl)methyl]piperazin-2-one

• ChemBase ID: 808445
• Molecular Formular: C12H16N2O2
• Molecular Mass: 220.26764
• Monoisotopic Mass: 220.12117776
• SMILES: C1(=O)[C@@H](NCCN1)Cc1c(cccc1)OC
• Canonical SMILES: COc1ccccc1C[C@@H]1NCCNC1=O
• InChI: InChI=1S/C12H16N2O2/c1-16-11-5-3-2-4-9(11)8-10-12(15)14-7-6-13-10/h2-5,10,13H,6-8H2,1H3,(H,14,15)/t10-/m0/s1
• InChIKey: CYFDIHXQLSWLRU-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-[(2-methoxyphenyl)methyl]piperazin-2-one
• IUPAC Traditional name: (3S)-3-[(2-methoxyphenyl)methyl]piperazin-2-one
• Synonyms: (S)-3-(2-METHOXY-BENZYL)-PIPERAZIN-2-ONE

CALCULATED PROPERTIES

• Acid pKa: 14.120976
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6457387
• LogD (pH = 7.4): 0.5149645
• Log P: 0.59773266
• Molar Refractivity: 61.104 cm^3
• Polarizability: 24.057358 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%