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

• ChemBase ID: 808420
• Molecular Formular: C11H13ClN2O
• Molecular Mass: 224.68672
• Monoisotopic Mass: 224.07164073
• SMILES: C1(=O)C(NCCN1)Cc1cc(ccc1)Cl
• Canonical SMILES: O=C1NCCNC1Cc1cccc(c1)Cl
• InChI: InChI=1S/C11H13ClN2O/c12-9-3-1-2-8(6-9)7-10-11(15)14-5-4-13-10/h1-3,6,10,13H,4-5,7H2,(H,14,15)
• InChIKey: UHFXCTVUTRBTBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 13.316705
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.03681262
• LogD (pH = 7.4): 1.2607076
• Log P: 1.3594487
• Molar Refractivity: 59.4456 cm^3
• Polarizability: 23.40985 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%