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Deferasirox (Fe3+ chelate)

CAT: 0957-E6006-1gSize: 1 gDry Ice: NoHazardous: No
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CAT#:0957-E6006-1gSize:1 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
554435-83-5
Synonyms
Exjade
Target
Others
Applications
Others
Molecular Formula
C21H12FeN3O4
Additionnal Information
Deferasirox (Fe3+ chelate) (Exjade) is an oral tridentate iron chelator used for reducing transfusional chronic iron overload. It exhibits efficacy in iron-overloaded patients with anemias, thalassemia, sickle cell disease and myelodysplastic syndromes. It is also an orally effective antitumor agent against solid tumors.

Chemical Information

Deferasirox Fe3+ chelate
CAS Number554435-83-5
PubChem CID78118625
IUPAC Name4-[3,5-bis(2-oxidophenyl)-1,2,4-triazol-1-yl]benzoate;iron(3+)
Molecular FormulaC21H12FeN3O4
Molecular Weight426.2
Topological Polar Surface Area117
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Heavy Atom Count29
Formal Charge0
Complexity534
SMILES
C1=CC=C(C(=C1)C2=NN(C(=N2)C3=CC=CC=C3[O-])C4=CC=C(C=C4)C(=O)[O-])[O-].[Fe+3]
InChI
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
InChIKey
ABQALTGEPFNCIY-UHFFFAOYSA-K
Chemical Structure
2D Structure
2D structure of Deferasirox Fe3+ chelate
CAS: 554435-83-5
CID: 78118625
Formula: C21H12FeN3O4
MW: 426.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight426.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Exact Mass426.017716
Monoisotopic Mass426.017716
Topological Polar Surface Area117 Ų
Heavy Atom Count29
Formal Charge0
Complexity534
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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