(3S)-3-[(2,5-dichlorophenyl)methyl]piperazin-2-one

• ChemBase ID: 808504
• Molecular Formular: C11H12Cl2N2O
• Molecular Mass: 259.13178
• Monoisotopic Mass: 258.03266837
• SMILES: C1(=O)[C@@H](NCCN1)Cc1c(ccc(c1)Cl)Cl
• Canonical SMILES: Clc1ccc(cc1C[C@@H]1NCCNC1=O)Cl
• InChI: InChI=1S/C11H12Cl2N2O/c12-8-1-2-9(13)7(5-8)6-10-11(16)15-4-3-14-10/h1-2,5,10,14H,3-4,6H2,(H,15,16)/t10-/m0/s1
• InChIKey: VUYYHDSMYOLGLD-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-[(2,5-dichlorophenyl)methyl]piperazin-2-one
• IUPAC Traditional name: (3S)-3-[(2,5-dichlorophenyl)methyl]piperazin-2-one
• Synonyms: (S)-3-(2,5-DICHLORO-BENZYL)-PIPERAZIN-2-ONE

CALCULATED PROPERTIES

• Acid pKa: 12.423791
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.7777604
• LogD (pH = 7.4): 1.8902626
• Log P: 1.9634933
• Molar Refractivity: 64.2504 cm^3
• Polarizability: 25.316935 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%