potassium (2R,3R)-3-carboxy-2,3-dihydroxypropanoate

• ChemBase ID: 150526
• Molecular Formular: C4H5KO6
• Molecular Mass: 188.1772
• Monoisotopic Mass: 187.97231956
• SMILES: [C@@H]([C@H](C(=O)[O-])O)(C(=O)O)O.[K+]
• Canonical SMILES: [O-]C(=O)[C@@H]([C@H](C(=O)O)O)O.[K+]
• InChI: InChI=1S/C4H6O6.K/c5-1(3(7)8)2(6)4(9)10;/h1-2,5-6H,(H,7,8)(H,9,10);/q;+1/p-1/t1-,2-;/m1./s1
• InChIKey: KYKNRZGSIGMXFH-ZVGUSBNCSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium (2R,3R)-3-carboxy-2,3-dihydroxypropanoate
• IUPAC Traditional name: potassium L-tartrate(1-)
• Synonyms: L(+)-Tartaric acid monopotassium salt; Potassium bitartrate; Potassium hydrogen L-tartrate; Potassium hydrogen tartrate; Tartaric acid monopotassium salt; Potassium L-tartrate monobasic; L-(+)-Tartaric acid monopotassium salt; L-酒石酸氢钾; L(+)-酒石酸 单钾盐; 酒石酸 单钾盐; 酸式酒石酸钾; 重酒石酸钾; L-酒石酸钾 一元; L-(+)-酒石酸 单钾盐; L-酒石酸二氢钾

Database IDs

• CAS Number: 868-14-4
• EC Number: 212-769-1
• MDL Number: MFCD00065392
• Beilstein Number: 6119985
• PubChem SID: 162244687; 24854509; 24855281
• PubChem CID: 23681127

CALCULATED PROPERTIES

• Acid pKa: 2.719041
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -5.323427
• LogD (pH = 7.4): -7.890869
• Log P: -1.8287998
• Molar Refractivity: 37.0505 cm^3
• Polarizability: 10.751013 Å^3
• Polar Surface Area: 117.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.954 g/mL at 25 °C(lit.)
• Optical Rotation: [α]20/D +10°, c = 2 in 10% HCl; [α]20/D +32.0±0.5°, c = 10% in 1 M NaOH; [α]20/D +8.0 to +9.2°
• pH: 3.4-3.7 (25 °C, 0.5% in H2O)

Safety Information

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

Product Information

• Purity: ≥99.0% (T); ≥99.5%; 99%; 99.5-100.5% (related to dried substance)
• Grade: puriss.; purum p.a.; SAJ special grade
• Impurities: ≤0.001% heavy metals (as Pb); ≤0.05% oxalic acid; residual solvents, in accordance
• Cation Traces: As: ≤1 mg/kg; Ca: ≤100 mg/kg; Cd: ≤50 mg/kg; Co: ≤50 mg/kg; Cu: ≤50 mg/kg; Fe: ≤50 mg/kg; Na: ≤1000 mg/kg; Ni: ≤50 mg/kg; Pb: ≤10 mg/kg; Pb: ≤50 mg/kg; Zn: ≤50 mg/kg
• Antion Traces: chloride (Cl-): ≤200 mg/kg; chloride (Cl-): ≤500 mg/kg; sulfate (SO42-): ≤100 mg/kg; sulfate (SO42-): ≤1000 mg/kg
• Loss on Drying: ≤0.2% loss on drying, 105 °C
• Quality: meets analytical specification of Ph.Eur., BP, FCC
• Linear Formula: KO2CCH(OH)CH(OH)CO2H
• Empirical Formula (Hill Notation): C4H5KO6

DETAILS

Sigma Aldrich - 243531

Packaging
100, 500 g in poly bottle
5 g in glass bottle