(3S)-3-(2,4-dimethoxyphenyl)piperazin-2-one

• ChemBase ID: 808341
• Molecular Formular: C12H16N2O3
• Molecular Mass: 236.26704
• Monoisotopic Mass: 236.11609238
• SMILES: C1(=O)[C@@H](NCCN1)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1[C@@H]1NCCNC1=O
• InChI: InChI=1S/C12H16N2O3/c1-16-8-3-4-9(10(7-8)17-2)11-12(15)14-6-5-13-11/h3-4,7,11,13H,5-6H2,1-2H3,(H,14,15)/t11-/m0/s1
• InChIKey: XFHIZZDDEYAPPG-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-(2,4-dimethoxyphenyl)piperazin-2-one
• IUPAC Traditional name: (3S)-3-(2,4-dimethoxyphenyl)piperazin-2-one
• Synonyms: (S)-3-(2,4-DIMETHOXY-PHENYL)-PIPERAZIN-2-ONE

CALCULATED PROPERTIES

• Acid pKa: 13.681163
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.31813663
• LogD (pH = 7.4): 0.14085963
• Log P: 0.15140022
• Molar Refractivity: 62.8122 cm^3
• Polarizability: 24.745096 Å^3
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%