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

• ChemBase ID: 150937
• Molecular Formular: C6H7Li3O8
• Molecular Mass: 227.93798
• Monoisotopic Mass: 228.06210583
• SMILES: [Li+].[Li+].[Li+].C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.O
• Canonical SMILES: [O-]C(=O)C(CC(=O)[O-])(CC(=O)[O-])O.[Li+].[Li+].[Li+].O
• InChI: InChI=1S/C6H8O7.3Li.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: OSJRPECIECUBOG-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: trilithium(1+) ion 2-hydroxypropane-1,2,3-tricarboxylate hydrate
• IUPAC Traditional name: trilithium(1+) ion citrate hydrate
• Synonyms: Citric acid trilithium salt hydrate; Lithium citrate hydrate; 柠檬酸 三锂盐 水合物; 柠檬酸三锂 水合物

Database IDs

• CAS Number: 313222-91-2
• EC Number: 213-045-8
• MDL Number: MFCD00150028
• PubChem SID: 24852772; 162245096
• PubChem CID: 17749107

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

• Melting Point: 112 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99%
• Linear Formula: LiO2CCH2C(OH)(CO2Li)CH2CO2Li · xH2O

DETAILS

Sigma Aldrich - 213209

Packaging
100, 500 g in poly bottle