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

• ChemBase ID: 313008
• Molecular Formular: C12H10BiK5O14++
• Molecular Mass: 782.6713
• Monoisotopic Mass: 781.8059864
• SMILES: [O-]C(=O)C(CC(=O)[O-])(O)CC(=O)[O-].[K+].[K+].[K+].[Bi+3].[K+].[K+].[O-]C(=O)CC(CC(=O)[O-])(C(=O)[O-])O
• 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+].[K+].[K+].[Bi+3]
• InChI: InChI=1S/2C6H8O7.Bi.5K/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;5*+1/p-6
• InChIKey: PSMGOGIPZBBORN-UHFFFAOYSA-H

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 880149-29-1

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

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: Free Base