3-(3-bromophenyl)piperazine-2,5-dione

• ChemBase ID: 801321
• Molecular Formular: C10H9BrN2O2
• Molecular Mass: 269.09466
• Monoisotopic Mass: 267.98473954
• SMILES: C1(=O)C(NC(=O)CN1)c1cc(ccc1)Br
• Canonical SMILES: O=C1CNC(=O)C(N1)c1cccc(c1)Br
• InChI: InChI=1S/C10H9BrN2O2/c11-7-3-1-2-6(4-7)9-10(15)12-5-8(14)13-9/h1-4,9H,5H2,(H,12,15)(H,13,14)
• InChIKey: KEMZPQIPUVNSAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-bromophenyl)piperazine-2,5-dione
• IUPAC Traditional name: 3-(3-bromophenyl)piperazine-2,5-dione
• Synonyms: 3-(3-BROMOPHENYL)PIPERAZINE-2,5-DIONE

CALCULATED PROPERTIES

• Acid pKa: 9.608034
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.49458554
• LogD (pH = 7.4): 0.49223986
• Log P: 0.49461555
• Molar Refractivity: 57.5877 cm^3
• Polarizability: 22.311129 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%