3-[(2-chlorophenyl)methyl]piperazin-2-one

• ChemBase ID: 808417
• Molecular Formular: C11H13ClN2O
• Molecular Mass: 224.68672
• Monoisotopic Mass: 224.07164073
• SMILES: C1(=O)C(NCCN1)Cc1c(cccc1)Cl
• Canonical SMILES: O=C1NCCNC1Cc1ccccc1Cl
• InChI: InChI=1S/C11H13ClN2O/c12-9-4-2-1-3-8(9)7-10-11(15)14-6-5-13-10/h1-4,10,13H,5-7H2,(H,14,15)
• InChIKey: IOQVMQPLKZKPTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-chlorophenyl)methyl]piperazin-2-one
• IUPAC Traditional name: 3-[(2-chlorophenyl)methyl]piperazin-2-one
• Synonyms: 3-(2-CHLORO-BENZYL)-PIPERAZIN-2-ONE

CALCULATED PROPERTIES

• Acid pKa: 13.316353
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.106466584
• LogD (pH = 7.4): 1.274808
• Log P: 1.3594487
• Molar Refractivity: 59.4456 cm^3
• Polarizability: 23.412361 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%