(3S)-3-(4-ethylphenyl)piperazin-2-one

• ChemBase ID: 808242
• Molecular Formular: C12H16N2O
• Molecular Mass: 204.26824
• Monoisotopic Mass: 204.12626314
• SMILES: C1(=O)[C@@H](NCCN1)c1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)[C@@H]1NCCNC1=O
• InChI: InChI=1S/C12H16N2O/c1-2-9-3-5-10(6-4-9)11-12(15)14-8-7-13-11/h3-6,11,13H,2,7-8H2,1H3,(H,14,15)/t11-/m0/s1
• InChIKey: OKNOAKXGUQDVTQ-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-(4-ethylphenyl)piperazin-2-one
• IUPAC Traditional name: (3S)-3-(4-ethylphenyl)piperazin-2-one
• Synonyms: (S)-3-(4-ETHYL-PHENYL)-PIPERAZIN-2-ONE

CALCULATED PROPERTIES

• Acid pKa: 14.415369
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.38660228
• LogD (pH = 7.4): 1.3733567
• Log P: 1.4247328
• Molar Refractivity: 59.528 cm^3
• Polarizability: 23.302305 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%