barium(2+) ion bis(2-oxoacetate)

• ChemBase ID: 107806
• Molecular Formular: C4H2BaO6
• Molecular Mass: 283.38208
• Monoisotopic Mass: 283.89038478
• SMILES: [Ba+2].[O-]C(=O)C=O.[O-]C(=O)C=O
• Canonical SMILES: O=CC(=O)[O-].O=CC(=O)[O-].[Ba+2]
• InChI: InChI=1S/2C2H2O3.Ba/c2*3-1-2(4)5;/h2*1H,(H,4,5);/q;;+2/p-2
• InChIKey: HAQRWNBBZAGEJU-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: barium(2+) ion bis(2-oxoacetate)
• IUPAC Traditional name: barium(2+) diglyoxylate
• Synonyms: BARIUM GLYOXYLATE

Database IDs

• PubChem SID: 162106087
• PubChem CID: 25021279

CALCULATED PROPERTIES

• Acid pKa: 2.6053126
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.9385595
• LogD (pH = 7.4): -3.6401994
• Log P: -0.13367504
• Molar Refractivity: 24.3371 cm^3
• Polarizability: 5.135099 Å^3
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05205088

MP Biomedicals Rare Chemical collection