tripotassium 2-hydroxypropane-1,2,3-tricarboxylate

• ChemBase ID: 129058
• Molecular Formular: C6H5K3O7
• Molecular Mass: 306.3946
• Monoisotopic Mass: 305.89464754
• SMILES: [K+].[K+].[K+].O=C([O-])CC(O)(C(=O)[O-])CC(=O)[O-]
• Canonical SMILES: [O-]C(=O)C(CC(=O)[O-])(CC(=O)[O-])O.[K+].[K+].[K+]
• InChI: InChI=1S/C6H8O7.3K/c7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;/q;3*+1/p-3
• InChIKey: QEEAPRPFLLJWCF-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: tripotassium 2-hydroxypropane-1,2,3-tricarboxylate
• IUPAC Traditional name: tripotassium citrate
• Synonyms: Potassium citrate

Database IDs

• CAS Number: 866-84-2
• PubChem SID: 162223358
• PubChem CID: 13344
• ATC CODE: A12BA02
• CHEMBL: 1200458
• Chemspider ID: 12775
• Wikipedia Title: Potassium_citrate

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: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: soluble in glycerin ; insoluble in ethanol (95%); soluble in water
• Apperance: white powder ; hygroscopic
• Melting Point: 180 °C
• Boiling Point: 230 °C
• Density: 1.98 g/cm^3
• pKa: 8.5
• Odor: odorless

Safety Information

• LD50: 170 mg/kg (IV, dog)