aluminium(3+) ion 2-hydroxypropane-1,2,3-tricarboxylate

• ChemBase ID: 107374
• Molecular Formular: C6H8AlO7
• Molecular Mass: 219.105058
• Monoisotopic Mass: 219.00854123
• SMILES: [AlH3+3].OC(CC(=O)[O-])(CC(=O)[O-])C(=O)[O-]
• Canonical SMILES: [O-]C(=O)C(CC(=O)[O-])(CC(=O)[O-])O.[AlH3+3]
• InChI: InChI=1S/C6H8O7.Al/c7-3(8)1-6(13,5(11)12)2-4(9)10;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);/q;+3/p-3
• InChIKey: ZUGAOYSWHHGDJY-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: aluminium(3+) ion 2-hydroxypropane-1,2,3-tricarboxylate
• IUPAC Traditional name: aluminium(3+) citrate
• Synonyms: ALUMINUM CITRATE

Database IDs

• CAS Number: 31142-56-0
• EC Number: 250-484-4
• PubChem SID: 162093446
• PubChem CID: 91599

CALCULATED PROPERTIES

• Acid pKa: 3.0479515
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -4.949584
• LogD (pH = 7.4): -9.468992
• Log P: -1.3226875
• Molar Refractivity: 68.1352 cm^3
• Polarizability: 14.119506 Å^3
• Polar Surface Area: 140.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: TZ8400000
• European Hazard Symbols: Flammable (F)
• Risk Statements: R:15-17
• Safety Statements: S:7/8

DETAILS

MP Biomedicals - 05203469

MP Biomedicals Rare Chemical collection