1,2,3-trilithio 2-hydroxypropane-1,2,3-tricarboxylate tetrahydrate

• ChemBase ID: 313103
• Molecular Formular: C6H13Li3O11
• Molecular Mass: 281.98382
• Monoisotopic Mass: 282.09379989
• SMILES: C(C(C(=O)O[Li])(O)CC(=O)O[Li])C(=O)O[Li].O.O.O.O
• Canonical SMILES: [Li]OC(=O)C(CC(=O)O[Li])(CC(=O)O[Li])O.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: 1,2,3-trilithio 2-hydroxypropane-1,2,3-tricarboxylate tetrahydrate
• IUPAC Traditional name: 1,2,3-trilithio 2-hydroxypropane-1,2,3-tricarboxylate tetrahydrate
• Synonyms: Trilithium Citrate; lithium citrate

Database IDs

• CAS Number: 6080-58-6

CALCULATED PROPERTIES

• Acid pKa: 11.89059
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.48860016
• LogD (pH = 7.4): -0.48861402
• Log P: -1.1886
• Molar Refractivity: 32.8411 cm^3
• Polarizability: 18.242075 Å^3
• Polar Surface Area: 99.13 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: citrate