bismuth(3+) ion potassium (2R,3R)-2,3-dihydroxybutanedioate 2,3-dihydroxybutanedioate

• ChemBase ID: 107019
• Molecular Formular: C8H8BiKO12
• Molecular Mass: 544.22062
• Monoisotopic Mass: 543.94568038
• SMILES: [K+].[Bi+3].OC(C(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-].OC(C(C(=O)[O-])O)C(=O)[O-].[K+].[Bi+3]
• InChI: InChI=1S/2C4H6O6.Bi.K/c2*5-1(3(7)8)2(6)4(9)10;;/h2*1-2,5-6H,(H,7,8)(H,9,10);;/q;;+3;+1/p-4/t1-,2-;;;/m1.../s1
• InChIKey: DSQJVSSALQTTFS-QXMMYYGRSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: bismuth(3+) ion potassium (2R,3R)-2,3-dihydroxybutanedioate 2,3-dihydroxybutanedioate
• IUPAC Traditional name: bismuth(3+) ion potassium ion TAR tartrate
• Synonyms: BISMUTH POTASSIUM TARTRATE

Database IDs

• CAS Number: 5798-41-4
• PubChem SID: 162094575
• PubChem CID: 165351

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: 6
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05202256

MP Biomedicals Rare Chemical collection