(3R)-3-[(4-chlorophenyl)methyl]piperazin-2-one

• ChemBase ID: 808425
• Molecular Formular: C11H13ClN2O
• Molecular Mass: 224.68672
• Monoisotopic Mass: 224.07164073
• SMILES: C1(=O)[C@H](NCCN1)Cc1ccc(cc1)Cl
• Canonical SMILES: O=C1NCCN[C@@H]1Cc1ccc(cc1)Cl
• InChI: InChI=1S/C11H13ClN2O/c12-9-3-1-8(2-4-9)7-10-11(15)14-6-5-13-10/h1-4,10,13H,5-7H2,(H,14,15)/t10-/m1/s1
• InChIKey: RQKVGBBTWCXFET-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-3-[(4-chlorophenyl)methyl]piperazin-2-one
• IUPAC Traditional name: (3R)-3-[(4-chlorophenyl)methyl]piperazin-2-one
• Synonyms: (R)-3-(4-CHLORO-BENZYL)-PIPERAZIN-2-ONE

CALCULATED PROPERTIES

• Acid pKa: 13.316727
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.0024755464
• LogD (pH = 7.4): 1.2530512
• Log P: 1.3594487
• Molar Refractivity: 59.4456 cm^3
• Polarizability: 23.409433 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%