sodium 5-amino-2-hydroxybenzoate

• ChemBase ID: 286833
• Molecular Formular: C7H6NNaO3
• Molecular Mass: 175.11721
• Monoisotopic Mass: 175.02453734
• SMILES: O=C([O-])c1cc(N)ccc1O.[Na+]
• Canonical SMILES: Nc1ccc(c(c1)C(=O)[O-])O.[Na+]
• InChI: InChI=1S/C7H7NO3.Na/c8-4-1-2-6(9)5(3-4)7(10)11;/h1-3,9H,8H2,(H,10,11);/q;+1/p-1
• InChIKey: AWDRBBZJLVNKQS-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 5-amino-2-hydroxybenzoate
• IUPAC Traditional name: sodium 5 aminosalicylate
• Synonyms: Sodium 5-amino-2-hydroxybenzoate

Database IDs

• CAS Number: 35589-28-7
• PubChem SID: 180672364
• PubChem CID: 23663686

CALCULATED PROPERTIES

• Acid pKa: 2.0241883
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.43266416
• LogD (pH = 7.4): -1.7183259
• Log P: -0.2897824
• Molar Refractivity: 50.8326 cm^3
• Polarizability: 14.372388 Å^3
• Polar Surface Area: 86.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%