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

• ChemBase ID: 107967
• Molecular Formular: C6H5Li3O7
• Molecular Mass: 209.9227
• Monoisotopic Mass: 210.05154115
• SMILES: [Li+].[Li+].[Li+].OC(CC(=O)[O-])(CC(=O)[O-])C(=O)[O-]
• Canonical SMILES: [O-]C(=O)C(CC(=O)[O-])(CC(=O)[O-])O.[Li+].[Li+].[Li+]
• InChI: InChI=1S/C6H8O7.3Li/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;3*+1/p-3
• InChIKey: WJSIUCDMWSDDCE-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 6680-58-6; 919-16-4
• MDL Number: MFCD00012461
• PubChem SID: 162094123
• PubChem CID: 13520
• CHEMBL: 1201170
• Chemspider ID: 12932
• Wikipedia Title: Lithium_citrate

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

• Apperance: Odorless white powder
• Melting Point: decomposes at 105 °C
• Flash Point: N/A
• Density: 1.12 g/mL at 20 °C
• Absorption Wavelength: λ: 260 nm Amax: 0.040; λ: 280 nm Amax: 0.016
• pH: 8.0-9.5 (25 °C, 1.5 M in H2O)

Safety Information

• RTECS: TZ8616000
• German water hazard class: nwg
• Risk Statements: R22 R36 R37 R38
• Main Hazard: Toxic
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 99%
• Concentration: 1.5 M in H2O
• Impurities: insoluble matter, passes filter test
• Cation Traces: Al: ≤1 mg/kg; As: ≤0.1 mg/kg; Ba: ≤1 mg/kg; Bi: ≤1 mg/kg; Ca: ≤5 mg/kg; Cd: ≤1 mg/kg; Co: ≤1 mg/kg; Cr: ≤1 mg/kg; Cu: ≤1 mg/kg; Fe: ≤1 mg/kg; K: ≤20 mg/kg; Mg: ≤1 mg/kg; Mn: ≤1 mg/kg; Mo: ≤1 mg/kg; Na: ≤20 mg/kg; Ni: ≤1 mg/kg; Pb: ≤1 mg/kg; Sr: ≤1 mg/kg; Zn: ≤1 mg/kg
• Antion Traces: chloride (Cl-): ≤50 mg/kg; sulfate (SO42-): ≤50 mg/kg
• λ: 1.5 M in H2O
• Product Line: BioUltra
• Empirical Formula (Hill Notation): C6H5Li3O7

DETAILS

MP Biomedicals - 05205626

MP Biomedicals Rare Chemical collection