tripotassium 1,2-dihydroxypropane-1,2,3-tricarboxylate

• ChemBase ID: 154473
• Molecular Formular: C6H5K3O8
• Molecular Mass: 322.394
• Monoisotopic Mass: 321.88956216
• SMILES: C(C(=O)[O-])C(C(C(=O)[O-])O)(C(=O)[O-])O.[K+].[K+].[K+]
• Canonical SMILES: [O-]C(=O)CC(C(C(=O)[O-])O)(C(=O)[O-])O.[K+].[K+].[K+]
• InChI: InChI=1S/C6H8O8.3K/c7-2(8)1-6(14,5(12)13)3(9)4(10)11;;;/h3,9,14H,1H2,(H,7,8)(H,10,11)(H,12,13);;;/q;3*+1/p-3
• InChIKey: VYYWVGGAJXBBCA-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: tripotassium 1,2-dihydroxypropane-1,2,3-tricarboxylate
• IUPAC Traditional name: tripotassium 1,2-dihydroxypropane-1,2,3-tricarboxylate
• Synonyms: Hydroxycitric acid tripotassium salt; Potassium hydroxycitrate tribasic monohydrate

Database IDs

• CAS Number: 232281-44-6(anhydrous)
• MDL Number: MFCD07787355
• PubChem SID: 162248612
• PubChem CID: 22052967

CALCULATED PROPERTIES

• Acid pKa: 2.9028301
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -6.343498
• LogD (pH = 7.4): -10.7930765
• Log P: -2.0378458
• Molar Refractivity: 69.4734 cm^3
• Polarizability: 14.865543 Å^3
• Polar Surface Area: 160.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3

Product Information

• Purity: ≥95.0%; 95.0-105.0% (T)
• Compostion: potassium, 32.7-36.2%
• Empirical Formula (Hill Notation): C6H5K3O8· H2O