Deferasirox Fe3+ chelate is a brand-new, powerful iron chelator that was thoughtfully created for oral administration. It is primarily used to treat patients who have chronic iron overload due to long-term blood transfusions for illnesses like beta-thalassemia and other chronic anemias.

Physicochemical Properties

Molecular Formula	C21H12FEN3O4
Molecular Weight	426.183
Exact Mass	426.018
CAS #	554435-83-5
Related CAS #	554435-83-5
PubChem CID	78118625
Appearance	Light brown to black solid
LogP	3.249
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	3
Heavy Atom Count	29
Complexity	534
Defined Atom Stereocenter Count	0
SMILES	O=C([O-])C1=CC=C(N2N=C3[N]4=C2C5=CC=CC=C5[O-][Fe+3]4[O-]C6=CC=CC=C63)C=C1
InChi Key	ABQALTGEPFNCIY-UHFFFAOYSA-K
InChi Code	InChI=1S/C21H15N3O4.Fe/c25-17-7-3-1-5-15(17)19-22-20(16-6-2-4-8-18(16)26)24(23-19)14-11-9-13(10-12-14)21(27)28;/h1-12,25-26H,(H,27,28);/q;+3/p-3
Chemical Name	4-[3,5-bis(2-oxidophenyl)-1,2,4-triazol-1-yl]benzoate;iron(3+)
Synonyms	Deferasirox; Fe3+ chelate
HS Tariff Code	2934.99.9001
Storage	Powder-20°C 3 years 4°C 2 years In solvent -80°C 6 months -20°C 1 month
Shipping Condition	Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs)

Biological Activity

ln Vitro	Deferasirox Fe3+ Chelate is an iron chelating agent[1].
References	[1]. WO2003053986

Solubility Data

Solubility (In Vitro)

DMSO: ~50 mg/mL (~117.3 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.5 mg/mL (5.87 mM) (saturation unknown) in 10% DMSO + 40% PEG300 + 5% Tween80 + 45% Saline (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 25.0 mg/mL clear DMSO stock solution to 400 μL PEG300 and mix evenly; then add 50 μL Tween-80 to the above solution and mix evenly; then add 450 μL normal saline to adjust the volume to 1 mL. Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH₂ O to obtain a clear solution. Solubility in Formulation 2: ≥ 2.5 mg/mL (5.87 mM) (saturation unknown) in 10% DMSO + 90% (20% SBE-β-CD in Saline) (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 25.0 mg/mL clear DMSO stock solution to 900 μL of 20% SBE-β-CD physiological saline solution and mix evenly. Preparation of 20% SBE-β-CD in Saline (4°C，1 week): Dissolve 2 g SBE-β-CD in 10 mL saline to obtain a clear solution.  (Please use freshly prepared in vivo formulations for optimal results.)

Preparing Stock Solutions		1 mg	5 mg	10 mg
	1 mM	2.3464 mL	11.7321 mL	23.4643 mL
	5 mM	0.4693 mL	2.3464 mL	4.6929 mL
	10 mM	0.2346 mL	1.1732 mL	2.3464 mL

*Note: Please select an appropriate solvent for the preparation of stock solution based on your experiment needs. For most products, DMSO can be used for preparing stock solutions (e.g. 5 mM, 10 mM, or 20 mM concentration); some products with high aqueous solubility may be dissolved in water directly. Solubility information is available at the above Solubility Data section. Once the stock solution is prepared, aliquot it to routine usage volumes and store at -20°C or -80°C. Avoid repeated freeze and thaw cycles.