barium(2+) ion 2,3-dihydroxybutanedioate

• ChemBase ID: 107547
• Molecular Formular: C4H4BaO6
• Molecular Mass: 285.39796
• Monoisotopic Mass: 285.90603485
• SMILES: [Ba+2].OC(C(O)C(=O)[O-])C(=O)[O-]
• Canonical SMILES: OC(C(C(=O)[O-])O)C(=O)[O-].[Ba+2]
• InChI: InChI=1S/C4H6O6.Ba/c5-1(3(7)8)2(6)4(9)10;/h1-2,5-6H,(H,7,8)(H,9,10);/q;+2/p-2
• InChIKey: HQYOWPDUMCBSLQ-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: barium(2+) ion 2,3-dihydroxybutanedioate
• IUPAC Traditional name: barium(2+) ion tartrate; barium(2+) tartrate
• Synonyms: Tartaric acid barium salt; Barium tartrate; BARIUM TARTRATE; 酒石酸钡

Database IDs

• CAS Number: 5908-81-6
• EC Number: 227-615-9
• MDL Number: MFCD00054437
• Beilstein Number: 6120238
• PubChem SID: 162093940
• PubChem CID: 6453753

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

PROPERTIES

Physical Property

• Solubility: Very slightly soluble in water
• Density: 2.98

Safety Information

• European Hazard Symbols: X
• UN Number: UN1564
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/22
• Safety Statements: 28
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H332
• GHS Precautionary statements: P261-P264-P304+P340-P301+P312-P312-P501A

Product Information

• Purity: 98%

DETAILS

MP Biomedicals - 05204132

MP Biomedicals Rare Chemical collection