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

• ChemBase ID: 130816
• Molecular Formular: C6H7K3O8
• Molecular Mass: 324.40988
• Monoisotopic Mass: 323.90521222
• SMILES: C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.O.[K+].[K+].[K+]
• Canonical SMILES: [O-]C(=O)C(CC(=O)[O-])(CC(=O)[O-])O.O.[K+].[K+].[K+]
• InChI: InChI=1S/C6H8O7.3K.H2O/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);;;;1H2/q;3*+1;/p-3
• InChIKey: PJAHUDTUZRZBKM-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: tripotassium 2-hydroxypropane-1,2,3-tricarboxylate hydrate
• IUPAC Traditional name: tripotassium citrate hydrate
• Synonyms: Citric acid tripotassium salt monohydrate; Potassium citrate tribasic monohydrate; Tripotassium citrate monohydrate; Citric acid tripotassium salt; Tripotassium citrate; Potassium citrate tribasic monohydrate; Potassium citrate tribasic solution; Kalii citras; 柠檬酸钾单水合物; 柠檬酸 三钾盐; 柠檬酸三钾; 柠檬酸钾 三元 一水合物; 柠檬酸钾

Database IDs

• CAS Number: 6100-05-6; 866-84-2
• EC Number: 212-755-5; 231-905-0
• MDL Number: MFCD00150442
• Beilstein Number: 3924344
• Merck Index: 147623
• PubChem SID: 162225094; 24855102; 24892561; 24898240; 24893055; 24881805; 24889207
• PubChem CID: 2735208

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: H2O: soluble1 M at 20 °C, clear, colorless; H2O: soluble1 m at 20 °C, clear, colorless; Soluble in water and glycerol. Practically insoluble in alcohol
• Apperance: Granular
• Melting Point: 230°C dec.; 275 °C (dec.)(lit.)
• Density: 1.98
• Absorption Wavelength: λ: 260 nm Amax: ≤0.06; λ: 260 nm Amax: 0.045; λ: 280 nm Amax: ≤0.03; λ: 280 nm Amax: 0.025
• pH: 7.5-9.0 (25 °C, 50 mg/mL in H2O); 7-9 (20 °C, 5%); 8.0-9.5 (25 °C, 1 M in H2O)

Safety Information

• German water hazard class: 1; 3
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves; Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98% (GC/titration); ≥99%; ≥99.0%; ≥99.0% (NT); ≥99.5% (NT); 99+%; 99-100.5% (calc with ref. to anhyd. subst.)
• Concentration: 1 M in H2O
• Grade: eluent additive for LC-MS; Ph Eur; purum p.a.; SAJ special grade
• Suitability: in accordance for appearance of solution; meets USP testing specifications; passes test for LC-MS; passes test for reaction against H2SO4
• Impurities: ≤0.0005% heavy metals (as Pb); 4-6% water (Karl Fischer); insoluble matter, passes filter test
• Cation Traces: Al: ≤1 mg/kg; Al: ≤5 mg/kg; As: ≤0.1 mg/kg; As: ≤1 mg/kg; Ba: ≤1 mg/kg; Ba: ≤5 mg/kg; Bi: ≤1 mg/kg; Bi: ≤5 mg/kg; Ca: ≤10 mg/kg; Ca: ≤5 mg/kg; Ca: ≤50 mg/kg; Cd: ≤1 mg/kg; Cd: ≤5 mg/kg; Cd: ≤50 mg/kg; Co: ≤1 mg/kg; Co: ≤5 mg/kg; Co: ≤50 mg/kg; Cr: ≤1 mg/kg; Cr: ≤5 mg/kg; Cu: ≤1 mg/kg; Cu: ≤10 mg/kg; Cu: ≤5 mg/kg; Cu: ≤50 mg/kg; Fe: ≤1 mg/kg; Fe: ≤10 mg/kg; Fe: ≤5 mg/kg; Fe: ≤50 mg/kg; Hg: ≤1 mg/kg; Li: ≤1 mg/kg; Li: ≤5 mg/kg; Mg: ≤1 mg/kg; Mg: ≤5 mg/kg; Mn: ≤1 mg/kg; Mn: ≤5 mg/kg; Mo: ≤1 mg/kg; Mo: ≤5 mg/kg; Na: ≤1000 mg/kg; Na: ≤1500 mg/kg; Na: ≤3000 mg/kg; Na: ≤500 mg/kg; Ni: ≤1 mg/kg; Ni: ≤5 mg/kg; Ni: ≤50 mg/kg; Pb: ≤1 mg/kg; Pb: ≤5 mg/kg; Pb: ≤50 mg/kg; Sr: ≤1 mg/kg; Sr: ≤5 mg/kg; Zn: ≤1 mg/kg; Zn: ≤10 mg/kg; Zn: ≤5 mg/kg; Zn: ≤50 mg/kg
• Antion Traces: chloride (Cl-): ≤30 mg/kg; chloride (Cl-): ≤50 mg/kg; oxalate (as oxalic acid): ≤100 mg/kg; sulfate (SO42-): ≤50 mg/kg
• Shelf Life: (limited shelf life, expiry date on the label)
• Loss on Drying: ~5.5% loss on drying; 3-6 loss on drying, 180°C
• Quality: meets analytical specification of Ph. Eur., BP, FCC, E332
• λ: 1 M in H2O
• Pharmacopeia: testing & handling conforms to Pharmacopeia
• Product Line: BioUltra
• Linear Formula: HOC(COOK)(CH2COOK)2 · H2O
• Empirical Formula (Hill Notation): C6H5K3O7

DETAILS

Sigma Aldrich - C8385

包装
1 kg in poly bottle
500 g in poly bottle

Sigma Aldrich - 360171

Packaging
25, 500 g in glass bottle