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

• ChemBase ID: 130001
• Molecular Formular: C12H10Mg3O14------
• Molecular Mass: 451.1144
• Monoisotopic Mass: 449.9621801
• SMILES: C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[Mg].[Mg].[Mg]
• Canonical SMILES: [O-]C(=O)C(CC(=O)[O-])(CC(=O)[O-])O.[O-]C(=O)C(CC(=O)[O-])(CC(=O)[O-])O.[Mg].[Mg].[Mg]
• InChI: InChI=1S/2C6H8O7.3Mg/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);;;/p-6
• InChIKey: AOHMFUYIHARAGR-UHFFFAOYSA-H

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(2-hydroxypropane-1,2,3-tricarboxylate) trimagnesium
• IUPAC Traditional name: dicitrate trimagnesium
• Synonyms: Trimagnesium citrate

Database IDs

• CAS Number: 3344-18-1
• PubChem SID: 162224287
• PubChem CID: 20835962
• Wikipedia Title: Trimagnesium_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

• Apperance: White powder