trilithium(1+) ion 2-hydroxypropane-1,2,3-tricarboxylate tetrahydrate

• ChemBase ID: 156666
• Molecular Formular: C6H13Li3O11
• Molecular Mass: 281.98382
• Monoisotopic Mass: 282.09379989
• SMILES: [Li+].[Li+].[Li+].C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.O.O.O.O
• Canonical SMILES: [O-]C(=O)C(CC(=O)[O-])(CC(=O)[O-])O.[Li+].[Li+].[Li+].O.O.O.O
• InChI: InChI=1S/C6H8O7.3Li.4H2O/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);;;;4*1H2/q;3*+1;;;;/p-3
• InChIKey: HXGWMCJZLNWEBC-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: trilithium(1+) ion 2-hydroxypropane-1,2,3-tricarboxylate tetrahydrate
• IUPAC Traditional name: trilithium(1+) ion citrate tetrahydrate
• Synonyms: Citric acid trilithium salt; Trilithium citrate tetrahydrate; Lithium citrate tribasic tetrahydrate

Database IDs

• CAS Number: 6080-58-6
• EC Number: 213-045-8
• MDL Number: MFCD00150030
• PubChem SID: 162250803; 24882227
• PubChem CID: 2724118

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
• Absorption Wavelength: λ: 260 nm Amax: 0.040; λ: 280 nm Amax: 0.016
• pH: 8.0-9.5 (25 °C, 1 M in H2O)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥99.0% (NT); ≥99.5% (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; K: ≤100 mg/kg; K: ≤50 mg/kg; Mg: ≤5 mg/kg; Mn: ≤5 mg/kg; Mo: ≤5 mg/kg; Na: ≤100 mg/kg; Na: ≤50 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
• λ: 1 M in H2O
• Product Line: BioUltra
• Linear Formula: HOC(COOLi)(CH2COOLi)2 · 4H2O

DETAILS

Sigma Aldrich - 62484

Other Notes
Quantification of physiological amino acids by gradient lithium ion-exchange HPLC1