sodium 2,6-dihydroxybenzoate

• ChemBase ID: 107459
• Molecular Formular: C7H5NaO4
• Molecular Mass: 176.10197
• Monoisotopic Mass: 176.00855292
• SMILES: [Na+].Oc1cccc(O)c1C(=O)[O-]
• Canonical SMILES: [O-]C(=O)c1c(O)cccc1O.[Na+]
• InChI: InChI=1S/C7H6O4.Na/c8-4-2-1-3-5(9)6(4)7(10)11;/h1-3,8-9H,(H,10,11);/q;+1/p-1
• InChIKey: AHRCREUHIWVOMK-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2,6-dihydroxybenzoate
• IUPAC Traditional name: potassium 2,6-dihydroxybenzoate
• Synonyms: SODIUM γ-RESORCYLATE

Database IDs

• CAS Number: 935-70-6
• PubChem SID: 162093457
• PubChem CID: 23673143

CALCULATED PROPERTIES

• Acid pKa: 1.5141996
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0755844
• LogD (pH = 7.4): -1.2038629
• Log P: 2.323698
• Molar Refractivity: 48.1131 cm^3
• Polarizability: 13.875576 Å^3
• Polar Surface Area: 80.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05203823

MP Biomedicals Rare Chemical collection