lithium(1+) ion 1-(hexadecyloxy)-3-(2,2,2-trifluoroethoxy)propan-2-yl methyl phosphate

• ChemBase ID: 156042
• Molecular Formular: C22H43F3LiO6P
• Molecular Mass: 498.4831906
• Monoisotopic Mass: 498.29093994
• SMILES: [Li+].CCCCCCCCCCCCCCCCOCC(COCC(F)(F)F)OP(=O)([O-])OC
• Canonical SMILES: CCCCCCCCCCCCCCCCOCC(OP(=O)(OC)[O-])COCC(F)(F)F.[Li+]
• InChI: InChI=1S/C22H44F3O6P.Li/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-29-18-21(31-32(26,27)28-2)19-30-20-22(23,24)25;/h21H,3-20H2,1-2H3,(H,26,27);/q;+1/p-1
• InChIKey: GDLMLQJISATCEL-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: lithium(1+) ion 1-(hexadecyloxy)-3-(2,2,2-trifluoroethoxy)propan-2-yl methyl phosphate
• IUPAC Traditional name: lithium(1+) ion 1-(hexadecyloxy)-3-(2,2,2-trifluoroethoxy)propan-2-yl methyl phosphate
• Synonyms: 1-Hexadecyl-3-(trifluoroethyl)-sn-glycero-2-phosphomethanol lithium; MJ33 lithium salt

Database IDs

• CAS Number: 199106-13-3
• MDL Number: MFCD03787978
• PubChem SID: 162250180; 24278549
• PubChem CID: 4214

CALCULATED PROPERTIES

• Acid pKa: 1.8975191
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.964013
• LogD (pH = 7.4): 4.9393773
• Log P: 7.315453
• Molar Refractivity: 118.7877 cm^3
• Polarizability: 46.977295 Å^3
• Polar Surface Area: 77.05 Å^2
• Rotatable Bonds: 24
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: H2O: ≥5 mg/mL (warmed at 60 °C)
• Apperance: white to beige powder

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥90% (NMR)
• Empirical Formula (Hill Notation): C22H43F3O6PLi

DETAILS

Sigma Aldrich - M3315

Biochem/physiol Actions
Novel, active site directed, specific, competitive and reversible inhibitor of phospholipase A2 (PLA2).