sodium 2-hydroxy-5-methoxybenzoate

• ChemBase ID: 107883
• Molecular Formular: C8H7NaO4
• Molecular Mass: 190.12855
• Monoisotopic Mass: 190.02420299
• SMILES: [Na+].COc1ccc(O)c(c1)C(=O)[O-]
• Canonical SMILES: COc1ccc(c(c1)C(=O)[O-])O.[Na+]
• InChI: InChI=1S/C8H8O4.Na/c1-12-5-2-3-7(9)6(4-5)8(10)11;/h2-4,9H,1H3,(H,10,11);/q;+1/p-1
• InChIKey: XBYKLNAHPCSCOD-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-hydroxy-5-methoxybenzoate
• IUPAC Traditional name: potassium 2-hydroxy-5-methoxybenzoate
• Synonyms: SODIUM-5-METHOXYSALICYLATE

Database IDs

• CAS Number: 25832-71-7
• PubChem SID: 162094282
• PubChem CID: 23676413

CALCULATED PROPERTIES

• Acid pKa: 2.5224879
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.050973
• LogD (pH = 7.4): -1.6908188
• Log P: 1.8195921
• Molar Refractivity: 52.5954 cm^3
• Polarizability: 15.760385 Å^3
• Polar Surface Area: 69.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05205310

MP Biomedicals Rare Chemical collection