1-(2,4-dichlorobenzoyl)piperazine

• ChemBase ID: 257226
• Molecular Formular: C11H12Cl2N2O
• Molecular Mass: 259.13178
• Monoisotopic Mass: 258.03266837
• SMILES: c1(C(=O)N2CCNCC2)c(cc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)C(=O)N1CCNCC1
• InChI: InChI=1S/C11H12Cl2N2O/c12-8-1-2-9(10(13)7-8)11(16)15-5-3-14-4-6-15/h1-2,7,14H,3-6H2
• InChIKey: SJRJXDNAXPFNPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-dichlorobenzoyl)piperazine
• IUPAC Traditional name: 1-(2,4-dichlorobenzoyl)piperazine
• Synonyms: 1-(2,4-dichlorobenzoyl)piperazine

Database IDs

• CAS Number: 563538-34-1
• MDL Number: MFCD04116575
• PubChem SID: 164313136
• PubChem CID: 2758189

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.3306116
• LogD (pH = 7.4): 1.3832785
• Log P: 1.9433992
• Molar Refractivity: 65.2948 cm^3
• Polarizability: 25.13539 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108 - 110°C
• Hydrophobicity(logP): 2.267

Product Information

• Purity: 95%