1-(2,5-dichlorophenyl)piperazin-2-one

• ChemBase ID: 808123
• Molecular Formular: C10H10Cl2N2O
• Molecular Mass: 245.1052
• Monoisotopic Mass: 244.01701831
• SMILES: C1(=O)CNCCN1c1c(ccc(c1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)N1CCNCC1=O)Cl
• InChI: InChI=1S/C10H10Cl2N2O/c11-7-1-2-8(12)9(5-7)14-4-3-13-6-10(14)15/h1-2,5,13H,3-4,6H2
• InChIKey: ITXVDWZMQYHHOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,5-dichlorophenyl)piperazin-2-one
• IUPAC Traditional name: 1-(2,5-dichlorophenyl)piperazin-2-one
• Synonyms: 1-(2,5-DICHLORO-PHENYL)-PIPERAZIN-2-ONE

CALCULATED PROPERTIES

• Acid pKa: 17.592297
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.44902667
• LogD (pH = 7.4): 1.549842
• Log P: 1.6200372
• Molar Refractivity: 59.8118 cm^3
• Polarizability: 23.490597 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%