Deferasirox (Fe3+ chelate) - ≥98% , CAS No.554435-83-5

CAS: 554435-83-5 Cat. No.: D646631 Molecular Weight: 426.18 PubChem CID: 78118625

GRADE & PURITY ≥98%

Synonyms

DTXSID00856160 | PD118412 | Exjade Fe3+ chelate | Deferasirox Fe3+ chelate | Iron(3+) 4-[3,5-bis(2-oxidophenyl)-1H-1,2,4-triazol-1-yl]benzoate | F84897 | 4-[3,5-bis(2-oxidophenyl)-1,2,4-triazol-1-yl]benzoate;iron(3+) | Deferasirox Fe3(addition) chelate

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Deferasirox Fe3+ Chelate is an iron chelating agent extracted from patent WO2003053986.

In Vitro

Deferasirox Fe3+ Chelate is an iron chelating agent. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Form:Solid

Specifications

Synonyms

DTXSID00856160 | PD118412 | Exjade Fe3+ chelate | Deferasirox Fe3+ chelate | Iron(3+) 4-[3, 5-bis(2-oxidophenyl)-1H-1, 2, 4-triazol-1-yl]benzoate | F84897 | 4-[3, 5-bis(2-oxidophenyl)-1, 2, 4-triazol-1-yl]benzoate;iron(3+) | Deferasirox Fe3(addition) chelate

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

Deferasirox Fe3+ Chelate is an iron chelating agent extracted from patent WO2003053986.

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

• Canonical 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]
• IUPAC Name: 4-[3,5-bis(2-oxidophenyl)-1,2,4-triazol-1-yl]benzoate;iron(3+)
• InChIKey: ABQALTGEPFNCIY-UHFFFAOYSA-K
• 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
• Isomeric 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]
• Alternate CAS: 554435-83-5
• PubChem CID: 78118625
• Molecular Weight: 426.18

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Triazoles
        • Level5 Phenyltriazoles
          • Level6 Phenyl-1,2,4-triazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Triazoles
• Intermediate Tree Nodes: Phenyltriazoles
• Direct Parent: Phenyl-1,2,4-triazoles
• Alternative Parents: Benzoic acids Benzoyl derivatives Phenoxides Heteroaromatic compounds Carboxylic acid salts Organic transition metal salts Carboxylic acids Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenyl-1,2,4-triazole - Benzoic acid or derivatives - Benzoic acid - Benzoyl - Phenoxide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Carboxylic acid salt - Carboxylic acid derivative - Azacycle - Carboxylic acid - Organic transition metal salt - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organic oxide - Organic salt - Organic zwitterion - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenyl-1,2,4-triazoles. These are organic compounds containing a 1,2,4-triazole substituted by a phenyl group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Solubility: DMSO : 50 mg/mL (117.32 mM; Need ultrasonic)