aluminium(3+) ion tris(2-hydroxybenzoate)

• ChemBase ID: 107067
• Molecular Formular: C21H18AlO9
• Molecular Mass: 441.343758
• Monoisotopic Mass: 441.07662079
• SMILES: [AlH3+3].Oc1ccccc1C(=O)[O-].Oc1ccccc1C(=O)[O-].Oc1ccccc1C(=O)[O-]
• Canonical SMILES: [O-]C(=O)c1ccccc1O.[O-]C(=O)c1ccccc1O.[O-]C(=O)c1ccccc1O.[AlH3+3]
• InChI: InChI=1S/3C7H6O3.Al/c3*8-6-4-2-1-3-5(6)7(9)10;/h3*1-4,8H,(H,9,10);/q;;;+3/p-3
• InChIKey: GQSZLMMXKNYCTP-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: aluminium(3+) ion tris(2-hydroxybenzoate)
• IUPAC Traditional name: aluminium(3+) tris(o-hydroxybenzoate)
• Synonyms: ALUMINUM SALICYLATE

Database IDs

• CAS Number: 15479-57-9
• PubChem SID: 162092996
• PubChem CID: 54679199

CALCULATED PROPERTIES

• Acid pKa: 2.7897391
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6725287
• LogD (pH = 7.4): -1.5175761
• Log P: 1.9772635
• Molar Refractivity: 46.1322 cm^3
• Polarizability: 13.208861 Å^3
• Polar Surface Area: 60.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05202426

MP Biomedicals Rare Chemical collection