4-(2,5-dichlorophenyl)piperazine-2,6-dione

• ChemBase ID: 243917
• Molecular Formular: C10H8Cl2N2O2
• Molecular Mass: 259.08872
• Monoisotopic Mass: 257.99628287
• SMILES: N1(c2cc(ccc2Cl)Cl)CC(=O)NC(=O)C1
• Canonical SMILES: O=C1CN(CC(=O)N1)c1cc(Cl)ccc1Cl
• InChI: InChI=1S/C10H8Cl2N2O2/c11-6-1-2-7(12)8(3-6)14-4-9(15)13-10(16)5-14/h1-3H,4-5H2,(H,13,15,16)
• InChIKey: WFJQKDIYKMIVCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,5-dichlorophenyl)piperazine-2,6-dione
• IUPAC Traditional name: 4-(2,5-dichlorophenyl)piperazine-2,6-dione
• Synonyms: 4-(2,5-dichlorophenyl)piperazine-2,6-dione

Database IDs

• MDL Number: MFCD18886332
• PubChem SID: 164299827
• PubChem CID: 63787851

CALCULATED PROPERTIES

• Acid pKa: 10.992288
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6503557
• LogD (pH = 7.4): 1.6502473
• Log P: 1.650357
• Molar Refractivity: 61.0098 cm^3
• Polarizability: 23.271263 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 2.513

Product Information

• Purity: 95%