tricalcium bis(2-hydroxypropane-1,2,3-tricarboxylate)

• ChemBase ID: 126335
• Molecular Formular: C12H10Ca3O14
• Molecular Mass: 498.4334
• Monoisotopic Mass: 497.89482794
• SMILES: [Ca+2].[Ca+2].[Ca+2].O=C([O-])CC(O)(C(=O)[O-])CC(=O)[O-].[O-]C(=O)C(O)(CC(=O)[O-])CC(=O)[O-]
• Canonical SMILES: [O-]C(=O)C(CC(=O)[O-])(CC(=O)[O-])O.[O-]C(=O)C(CC(=O)[O-])(CC(=O)[O-])O.[Ca+2].[Ca+2].[Ca+2]
• InChI: InChI=1S/2C6H8O7.3Ca/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;/q;;3*+2/p-6
• InChIKey: FNAQSUUGMSOBHW-UHFFFAOYSA-H

NAMES AND DATABASE IDS

Names

• IUPAC name: tricalcium bis(2-hydroxypropane-1,2,3-tricarboxylate)
• IUPAC Traditional name: tricalcium dicitrate
• Synonyms: E333; Calcium citrate

Database IDs

• CAS Number: 813-94-5
• EC Number: 212-391-7
• PubChem SID: 162220672
• PubChem CID: 13136
• Chemspider ID: 12584
• Wikipedia Title: Calcium_citrate

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: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 0.085 g/100 mL (18 °C) ; 0.095 g/100 mL (25 °C) in water; insoluble in alcohol
• Apperance: White powder
• Melting Point: 120 °C (loses water)
• Boiling Point: Decomposes
• Density: 1.63 g/cm^3, solid
• Odor: odorless

Safety Information

• Main Hazard: Irritant