dibismuth(3+) ion (2R,3R)-2,3-dihydroxybutanedioate bis((2R,3S)-2,3-dihydroxybutanedioate)

• ChemBase ID: 109721
• Molecular Formular: C12H12Bi2O18
• Molecular Mass: 862.17368
• Monoisotopic Mass: 861.96315954
• SMILES: [Bi+3].[Bi+3].O[C@@H]([C@@H](O)C(=O)[O-])C(=O)[O-].O[C@@H]([C@@H](O)C(=O)[O-])C(=O)[O-].O[C@H]([C@@H](O)C(=O)[O-])C(=O)[O-]
• Canonical SMILES: O[C@H]([C@@H](C(=O)[O-])O)C(=O)[O-].O[C@H]([C@@H](C(=O)[O-])O)C(=O)[O-].O[C@H]([C@H](C(=O)[O-])O)C(=O)[O-].[Bi+3].[Bi+3]
• InChI: InChI=1S/3C4H6O6.2Bi/c3*5-1(3(7)8)2(6)4(9)10;;/h3*1-2,5-6H,(H,7,8)(H,9,10);;/q;;;2*+3/p-6/t2*1-,2+;1-,2-;;/m..1../s1
• InChIKey: SULICOHAQXOMED-IFFMRJQZSA-H

NAMES AND DATABASE IDS

Names

• IUPAC name: dibismuth(3+) ion (2R,3R)-2,3-dihydroxybutanedioate bis((2R,3S)-2,3-dihydroxybutanedioate)
• IUPAC Traditional name: dibismuth(3+) ion TAR bis((2R,3S)-tartrate)
• Synonyms: BISMUTH TARTRATE

Database IDs

• CAS Number: 6591-56-6
• EC Number: 229-530-2
• PubChem SID: 162089238
• PubChem CID: 71299665

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: 9
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05212330

MP Biomedicals Rare Chemical collection