calcium bis(2-hydroxybenzoate) dihydrate

• ChemBase ID: 109803
• Molecular Formular: C14H14CaO8
• Molecular Mass: 350.33416
• Monoisotopic Mass: 350.03145839
• SMILES: O.O.[Ca+2].Oc1ccccc1C(=O)[O-].Oc1ccccc1C(=O)[O-]
• Canonical SMILES: [O-]C(=O)c1ccccc1O.[O-]C(=O)c1ccccc1O.O.O.[Ca+2]
• InChI: InChI=1S/2C7H6O3.Ca.2H2O/c2*8-6-4-2-1-3-5(6)7(9)10;;;/h2*1-4,8H,(H,9,10);;2*1H2/q;;+2;;/p-2
• InChIKey: AVVIDTZRJBSXML-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: calcium bis(2-hydroxybenzoate) dihydrate
• IUPAC Traditional name: calcium(2+) dihydrate bis(o-hydroxybenzoate)
• Synonyms: CALCIUM SALICYLATE

Database IDs

• CAS Number: 824-35-1
• PubChem SID: 162089244
• PubChem CID: 54740722

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: 2
• Lipinski's Rule of Five: true