2-bromopropanedioic acid

• ChemBase ID: 163007
• Molecular Formular: C3H3BrO4
• Molecular Mass: 182.95752
• Monoisotopic Mass: 181.92147058
• SMILES: OC(=O)C(C(=O)O)Br
• Canonical SMILES: BrC(C(=O)O)C(=O)O
• InChI: InChI=1S/C3H3BrO4/c4-1(2(5)6)3(7)8/h1H,(H,5,6)(H,7,8)
• InChIKey: VBZOUUJVGADJBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromopropanedioic acid
• IUPAC Traditional name: 2-bromopropanedioic acid
• Synonyms: Bromomalonic Acid; Monobromomalonic Acid; 2-Bromopropanedioic Acid

Database IDs

• CAS Number: 600-31-7
• PubChem SID: 162257142
• PubChem CID: 521911

CALCULATED PROPERTIES

• Acid pKa: 1.7174919
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.5463467
• LogD (pH = 7.4): -6.296116
• Log P: 0.4938114
• Molar Refractivity: 26.3605 cm^3
• Polarizability: 10.793124 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Ethyl Acetate; Methanol
• Apperance: Off-white Solid

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - B686410

2-Bromopropanedioic Acid is an analog of the competitive inhibitor, malonate. Inhibitory activity towards Isocitrate lyase

REFERENCES

• McFadden, B. A. et al.; Biochem. 7, 3574 (1968)