magnesium(2+) ion 2-hydroxybutanedioate

• ChemBase ID: 128180
• Molecular Formular: C4H4MgO5
• Molecular Mass: 156.37656
• Monoisotopic Mass: 155.99091493
• SMILES: C(C(C(=O)[O-])O)C(=O)[O-].[Mg+2]
• Canonical SMILES: [O-]C(=O)CC(C(=O)[O-])O.[Mg+2]
• InChI: InChI=1S/C4H6O5.Mg/c5-2(4(8)9)1-3(6)7;/h2,5H,1H2,(H,6,7)(H,8,9);/q;+2/p-2
• InChIKey: JFQQIWNDAXACSR-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: magnesium(2+) ion 2-hydroxybutanedioate
• IUPAC Traditional name: magnesium(2+) ion malate
• Synonyms: Magnesium malate

Database IDs

• CAS Number: 869-06-7
• EC Number: 212-784-3
• PubChem SID: 162222493
• PubChem CID: 164748
• Chemspider ID: 144425
• Wikipedia Title: Magnesium_malate

CALCULATED PROPERTIES

• Acid pKa: 3.198357
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.9168313
• LogD (pH = 7.4): -6.814561
• Log P: -1.1136414
• Molar Refractivity: 46.5494 cm^3
• Polarizability: 9.883143 Å^3
• Polar Surface Area: 100.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true