potassium 3,4-dicarboxy-3-hydroxybutanoate

• ChemBase ID: 153654
• Molecular Formular: C6H7KO7
• Molecular Mass: 230.21388
• Monoisotopic Mass: 229.98288424
• SMILES: C(C(=O)O)C(CC(=O)[O-])(C(=O)O)O.[K+]
• Canonical SMILES: [O-]C(=O)CC(C(=O)O)(CC(=O)O)O.[K+]
• InChI: InChI=1S/C6H8O7.K/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;+1/p-1
• InChIKey: WKZJASQVARUVAW-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 3,4-dicarboxy-3-hydroxybutanoate
• IUPAC Traditional name: potassium 3,4-dicarboxy-3-hydroxybutanoate
• Synonyms: Citric acid monopotassium salt; Potassium dihydrogen citrate; Potassium citrate monobasic; 柠檬酸 单钾盐; 柠檬酸二氢钾; 柠檬酸一钾

Database IDs

• CAS Number: 866-83-1
• EC Number: 212-753-4
• MDL Number: MFCD00036472
• Beilstein Number: 4772973
• PubChem SID: 24881810; 162247793; 24881809
• PubChem CID: 23678371

CALCULATED PROPERTIES

• Acid pKa: 3.0479515
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -4.949584
• LogD (pH = 7.4): -9.468992
• Log P: -1.3226875
• Molar Refractivity: 46.461 cm^3
• Polarizability: 14.359511 Å^3
• Polar Surface Area: 134.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble0.5 M at 20 °C, clear, colorless
• pH: 3.0-4.5 (25 °C, 0.5 M in H2O)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (NT); ≥99.0% (dried material, NT)
• Grade: purum p.a.
• Impurities: insoluble matter, passes filter test
• Cation Traces: Al: ≤5 mg/kg; As: ≤0.1 mg/kg; Ba: ≤5 mg/kg; Bi: ≤5 mg/kg; Ca: ≤10 mg/kg; Ca: ≤50 mg/kg; Cd: ≤5 mg/kg; Cd: ≤50 mg/kg; Co: ≤5 mg/kg; Co: ≤50 mg/kg; Cr: ≤5 mg/kg; Cu: ≤5 mg/kg; Cu: ≤50 mg/kg; Fe: ≤5 mg/kg; Fe: ≤50 mg/kg; Li: ≤5 mg/kg; Mg: ≤10 mg/kg; Mn: ≤5 mg/kg; Mo: ≤5 mg/kg; Na: ≤500 mg/kg; Ni: ≤5 mg/kg; Ni: ≤50 mg/kg; Pb: ≤5 mg/kg; Pb: ≤50 mg/kg; Sr: ≤5 mg/kg; Zn: ≤5 mg/kg; Zn: ≤50 mg/kg
• Antion Traces: chloride (Cl-): ≤50 mg/kg; sulfate (SO42-): ≤50 mg/kg
• Loss on Drying: ≤1% loss on drying, 110 °C
• Product Line: BioUltra
• abs.: absorption0.5M/253 nm, H2O cut-off
• Linear Formula: KH2C6H5O7