dialuminium(3+) ion tris(2,3-dihydroxybutanedioate)

• ChemBase ID: 107373
• Molecular Formular: C12H18Al2O18
• Molecular Mass: 504.223596
• Monoisotopic Mass: 504.012391
• SMILES: [AlH3+3].[AlH3+3].OC(C(O)C(=O)[O-])C(=O)[O-].OC(C(O)C(=O)[O-])C(=O)[O-].OC(C(O)C(=O)[O-])C(=O)[O-]
• Canonical SMILES: OC(C(C(=O)[O-])O)C(=O)[O-].OC(C(C(=O)[O-])O)C(=O)[O-].OC(C(C(=O)[O-])O)C(=O)[O-].[AlH3+3].[AlH3+3]
• InChI: InChI=1S/3C4H6O6.2Al/c3*5-1(3(7)8)2(6)4(9)10;;/h3*1-2,5-6H,(H,7,8)(H,9,10);;/q;;;2*+3/p-6
• InChIKey: YGIMPIJCOSFCOM-UHFFFAOYSA-H

NAMES AND DATABASE IDS

Names

• IUPAC name: dialuminium(3+) ion tris(2,3-dihydroxybutanedioate)
• IUPAC Traditional name: dialuminium(3+) tritartrate
• Synonyms: ALUMINUM TARTRATE

Database IDs

• CAS Number: 815-78-1
• EC Number: 231-072-3
• PubChem SID: 162094891
• PubChem CID: 21889739

CALCULATED PROPERTIES

• Acid pKa: 2.719041
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -5.323427
• LogD (pH = 7.4): -7.890869
• Log P: -1.8287998
• Molar Refractivity: 47.8876 cm^3
• Polarizability: 10.630576 Å^3
• Polar Surface Area: 120.72 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Flammable (F)
• Risk Statements: R:15-17
• Safety Statements: S:7/8