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

• ChemBase ID: 109699
• Molecular Formular: C12H10Mg3O14
• Molecular Mass: 451.1144
• Monoisotopic Mass: 449.9621801
• SMILES: [Mg+2].[Mg+2].[Mg+2].OC(CC(=O)[O-])(CC(=O)[O-])C(=O)[O-].OC(CC(=O)[O-])(CC(=O)[O-])C(=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.[Mg+2].[Mg+2].[Mg+2]
• 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);;;/q;;3*+2/p-6
• InChIKey: PLSARIKBYIPYPF-UHFFFAOYSA-H

NAMES AND DATABASE IDS

Names

• IUPAC name: trimagnesium(2+) ion bis(2-hydroxypropane-1,2,3-tricarboxylate)
• IUPAC Traditional name: trimagnesium(2+) dicitrate; trimagnesium(2+) ion dicitrate
• Synonyms: MAGNESIUM DICITRATE; Magnesium citrate hydrate; 柠檬酸镁水合物

Database IDs

• CAS Number: 3344-18-1; 120156-45-8
• EC Number: 222-093-9
• MDL Number: MFCD00036422
• Merck Index: 145663
• PubChem SID: 162089315
• PubChem CID: 6099959

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: Powder

Safety Information

• RTECS: TZ8552900
• European Hazard Symbols: Flammable (F)
• Risk Statements: R:15-17
• Safety Statements: S:7/8
• TSCA Listed: 是

Product Information

• Purity: Mg ca 16% (dry wt.)