3-bromo-2,6-dihydroxybenzoic acid

• ChemBase ID: 162847
• Molecular Formular: C7H5BrO4
• Molecular Mass: 233.0162
• Monoisotopic Mass: 231.93712064
• SMILES: c1(ccc(c(c1O)C(=O)O)O)Br
• Canonical SMILES: OC(=O)c1c(O)ccc(c1O)Br
• InChI: InChI=1S/C7H5BrO4/c8-3-1-2-4(9)5(6(3)10)7(11)12/h1-2,9-10H,(H,11,12)
• InChIKey: GPCLJSXGFAOJQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-2,6-dihydroxybenzoic acid
• IUPAC Traditional name: 3-bromo-2,6-dihydroxybenzoic acid
• Synonyms: 3-Bromo-γ-resorcylic Acid; 3-Bromo-2,6-dihydroxybenzoic Acid

Database IDs

• CAS Number: 26792-49-4
• PubChem SID: 162256982
• PubChem CID: 3574548

CALCULATED PROPERTIES

• Acid pKa: 1.354974
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.34280446
• LogD (pH = 7.4): -0.43576416
• Log P: 3.0924506
• Molar Refractivity: 44.8988 cm^3
• Polarizability: 17.041018 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: Off-White Solid
• Melting Point: 198-200°C dec.

Safety Information

• Storage Condition: -20°C Freezer

REFERENCES

• Norman, M., et al.: J. Med. Chem., 39, 1172 (1996)