magnesium(2+) ion 2,3-dihydroxybutanedioate pentahydrate

• ChemBase ID: 108876
• Molecular Formular: C4H14MgO11
• Molecular Mass: 262.45236
• Monoisotopic Mass: 262.03865297
• SMILES: O.O.O.O.O.[Mg+2].OC(C(O)C(=O)[O-])C(=O)[O-]
• Canonical SMILES: OC(C(C(=O)[O-])O)C(=O)[O-].O.O.O.O.O.[Mg+2]
• InChI: InChI=1S/C4H6O6.Mg.5H2O/c5-1(3(7)8)2(6)4(9)10;;;;;;/h1-2,5-6H,(H,7,8)(H,9,10);;5*1H2/q;+2;;;;;/p-2
• InChIKey: IEHKUPQFDMLIAW-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: magnesium(2+) ion 2,3-dihydroxybutanedioate pentahydrate
• IUPAC Traditional name: magnesium(2+) pentahydrate tartrate
• Synonyms: MAGNESIUM TARTRATE

Database IDs

• CAS Number: 20752-56-1
• PubChem SID: 162094661
• PubChem CID: 18963130

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: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05209067

MP Biomedicals Rare Chemical collection