(3S)-3-(2,4,6-trimethylphenyl)piperazin-2-one

• ChemBase ID: 808356
• Molecular Formular: C13H18N2O
• Molecular Mass: 218.29482
• Monoisotopic Mass: 218.14191321
• SMILES: C1(=O)[C@@H](NCCN1)c1c(cc(cc1C)C)C
• Canonical SMILES: O=C1NCCN[C@H]1c1c(C)cc(cc1C)C
• InChI: InChI=1S/C13H18N2O/c1-8-6-9(2)11(10(3)7-8)12-13(16)15-5-4-14-12/h6-7,12,14H,4-5H2,1-3H3,(H,15,16)/t12-/m0/s1
• InChIKey: FNXMNRABNJPXPY-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-(2,4,6-trimethylphenyl)piperazin-2-one
• IUPAC Traditional name: (3S)-3-(2,4,6-trimethylphenyl)piperazin-2-one
• Synonyms: (S)-3-(2,4,6-TRIMETHYL-PHENYL)-PIPERAZIN-2-ONE

CALCULATED PROPERTIES

• Acid pKa: 14.550497
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.8544645
• LogD (pH = 7.4): 1.9397309
• Log P: 2.007007
• Molar Refractivity: 65.0094 cm^3
• Polarizability: 24.990826 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%