magnesium(2+) ion bis((2R,3S)-2,3,4-trihydroxybutanoate)

• ChemBase ID: 70636
• Molecular Formular: C8H14MgO10
• Molecular Mass: 294.49576
• Monoisotopic Mass: 294.04373835
• SMILES: [Mg+2].C(=O)([C@@H]([C@H](CO)O)O)[O-].C(=O)([C@@H]([C@H](CO)O)O)[O-]
• Canonical SMILES: OC[C@@H]([C@H](C(=O)[O-])O)O.OC[C@@H]([C@H](C(=O)[O-])O)O.[Mg+2]
• InChI: InChI=1S/2C4H8O5.Mg/c2*5-1-2(6)3(7)4(8)9;/h2*2-3,5-7H,1H2,(H,8,9);/q;;+2/p-2/t2*2-,3+;/m00./s1
• InChIKey: YVJOHOWNFPQSPP-BALCVSAKSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: magnesium(2+) ion bis((2R,3S)-2,3,4-trihydroxybutanoate)
• IUPAC Traditional name: magnesium(2+) ion bis(L-threonate)
• Synonyms: L-Threonic acid magnesium salt; Magnesium (2R,3S)-2,3,4-trihydroxybutanoate

Database IDs

• CAS Number: 778571-57-6
• MDL Number: MFCD16621117
• PubChem SID: 162036351
• PubChem CID: 45489777

CALCULATED PROPERTIES

• Acid pKa: 3.4007287
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.2359514
• LogD (pH = 7.4): -5.551807
• Log P: -2.1490743
• Molar Refractivity: 37.1831 cm^3
• Polarizability: 10.67311 Å^3
• Polar Surface Area: 100.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%