2,4-dibromopentanedioic acid

• ChemBase ID: 54048
• Molecular Formular: C5H6Br2O4
• Molecular Mass: 289.90674
• Monoisotopic Mass: 287.86328267
• SMILES: OC(=O)C(CC(C(=O)O)Br)Br
• Canonical SMILES: BrC(C(=O)O)CC(C(=O)O)Br
• InChI: InChI=1S/C5H6Br2O4/c6-2(4(8)9)1-3(7)5(10)11/h2-3H,1H2,(H,8,9)(H,10,11)
• InChIKey: FLEQHNQKIXMLEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dibromopentanedioic acid
• IUPAC Traditional name: 2,4-dibromopentanedioic acid
• Synonyms: 2,4-Dibromo-pentanedioic acid

Database IDs

• MDL Number: MFCD11845705
• PubChem SID: 162058811
• PubChem CID: 243873

CALCULATED PROPERTIES

• Acid pKa: 1.964737
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.6818047
• LogD (pH = 7.4): -5.718896
• Log P: 1.3113341
• Molar Refractivity: 43.1478 cm^3
• Polarizability: 17.424723 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%