bismuth(3+) ion tripotassium bis(2-hydroxypropane-1,2,3-tricarboxylate)

• ChemBase ID: 53523
• Molecular Formular: C12H10BiK3O14
• Molecular Mass: 704.4747
• Monoisotopic Mass: 703.87857304
• SMILES: C(CC(=O)[O-])(CC(=O)[O-])(C(=O)[O-])O.C(CC(=O)[O-])(CC(=O)[O-])(C(=O)[O-])O.[K+].[Bi+3].[K+].[K+]
• Canonical SMILES: [O-]C(=O)C(CC(=O)[O-])(CC(=O)[O-])O.[O-]C(=O)C(CC(=O)[O-])(CC(=O)[O-])O.[K+].[K+].[K+].[Bi+3]
• InChI: InChI=1S/2C6H8O7.Bi.3K/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;;;;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;;/q;;+3;3*+1/p-6
• InChIKey: ZQUAVILLCXTKTF-UHFFFAOYSA-H

NAMES AND DATABASE IDS

Names

• IUPAC name: bismuth(3+) ion tripotassium bis(2-hydroxypropane-1,2,3-tricarboxylate)
• IUPAC Traditional name: bismuth(3+) ion tripotassium dicitrate
• Synonyms: Bismuth tripotassium dicitrate

Database IDs

• CAS Number: 57644-54-9
• MDL Number: MFCD00866890
• PubChem SID: 162058286
• PubChem CID: 10101269

CALCULATED PROPERTIES

• Acid pKa: 3.0479515
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -4.949584
• LogD (pH = 7.4): -9.468992
• Log P: -1.3226875
• Molar Refractivity: 68.1352 cm^3
• Polarizability: 14.119506 Å^3
• Polar Surface Area: 140.62 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false