sodium 2,5-dihydroxybenzoate

• ChemBase ID: 169617
• Molecular Formular: C7H5NaO4
• Molecular Mass: 176.10197
• Monoisotopic Mass: 176.00855292
• SMILES: c1(ccc(c(c1)C(=O)[O-])O)O.[Na+]
• Canonical SMILES: Oc1ccc(c(c1)C(=O)[O-])O.[Na+]
• InChI: InChI=1S/C7H6O4.Na/c8-4-1-2-6(9)5(3-4)7(10)11;/h1-3,8-9H,(H,10,11);/q;+1/p-1
• InChIKey: MOIJZWWOFOQFMH-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2,5-dihydroxybenzoate
• IUPAC Traditional name: sodium gentisate
• Synonyms: 2,5-Dihydroxybenzoic Acid Sodium Salt Hydrate; 5-Hydroxysalycylic Acid Sodium Salt Hydrate; Gentisic Acid Sodium Salt Hydrate

Database IDs

• CAS Number: 4955-90-2
• PubChem SID: 162263749
• PubChem CID: 23663629

CALCULATED PROPERTIES

• Acid pKa: 2.5281777
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1924361
• LogD (pH = 7.4): -1.8374895
• Log P: 1.6736981
• Molar Refractivity: 48.1131 cm^3
• Polarizability: 13.873535 Å^3
• Polar Surface Area: 80.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dimethyl Sulfoxide; Methanol; Water
• Apperance: Off-White to Pale Brown Solid
• Melting Point: >220°C (dec)

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - G363400

Analgesic; anti-inflammatory.

REFERENCES

• Ali, M., et al.: Plant Cell Rep., 25, 613 (2006)
• Kovacik, J., et al.: Plant Sci., et al.: 172, 393 (2006)