| CAS Number | 554435-83-5 |
| Catalog Number | AG00DB5M |
| Chemical Name | Exjade Fe3+ chelate |
| IUPAC Name | 4-[3,5-bis(2-oxidophenyl)-1,2,4-triazol-1-yl]benzoate;iron(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 |
| InChI Key | ABQALTGEPFNCIY-UHFFFAOYSA-K |
| MDL Number | MFCD23160053 |
| Molecular Formula | C21H12FeN3O4 |
| Molecular Weight | 426.1827 |
| SMILES | O=C([O-])C1=CC=C(C=C1)N2N=C3C=4C=CC=CC4[O-][Fe+3]5[O-]C=6C=CC=CC6C2=[N]35 |
| Synonyms | Deferasirox Fe3+ chelate,
Deferasirox (Fe3+ chelate),
554435-83-5,
CS-1166,
HY-16564,
Deferasirox Fe3(addition) chelate,
|
| Complexity | 541 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 426.018g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 29 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 426.189g/mol |
| Monoisotopic Mass | 426.018g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 117A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
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Certificate of Analysis
Lot Number