3-[(3,4-dichlorophenyl)methyl]piperazin-2-one

• ChemBase ID: 808509
• Molecular Formular: C11H12Cl2N2O
• Molecular Mass: 259.13178
• Monoisotopic Mass: 258.03266837
• SMILES: C1(=O)C(NCCN1)Cc1cc(c(cc1)Cl)Cl
• Canonical SMILES: O=C1NCCNC1Cc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C11H12Cl2N2O/c12-8-2-1-7(5-9(8)13)6-10-11(16)15-4-3-14-10/h1-2,5,10,14H,3-4,6H2,(H,15,16)
• InChIKey: MDATXSCGEUTITQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3,4-dichlorophenyl)methyl]piperazin-2-one
• IUPAC Traditional name: 3-[(3,4-dichlorophenyl)methyl]piperazin-2-one
• Synonyms: 3-(3,4-DICHLORO-BENZYL)-PIPERAZIN-2-ONE

CALCULATED PROPERTIES

• Acid pKa: 12.420614
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.66271824
• LogD (pH = 7.4): 1.8686997
• Log P: 1.9634933
• Molar Refractivity: 64.2504 cm^3
• Polarizability: 25.347088 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%