CHEMICAL AND PHYSICAL PROPERTIES
| Physical Description | Solid |
|---|---|
| Color/Form | Crystals from ethanol |
| Melting Point | 116-117 °C |
| Solubility | 0.038 mg/mL at 37 °C |
| LogP | 3.52 |
| Dissociation Constants | pKa1 = 4.57; pKa2 = 8.71; pKa3 = 10.56 |
COMPUTED DESCRIPTORS
| Molecular Weight | 373.4 g/mol |
|---|---|
| XLogP3 | 3.8 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 4 |
| Exact Mass | 373.10625597 g/mol |
| Monoisotopic Mass | 373.10625597 g/mol |
| Topological Polar Surface Area | 109 Ų |
| Heavy Atom Count | 28 |
| Formal Charge | 0 |
| Complexity | 540 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |
PRODUCT INTRODUCTION
description
Deferasirox is a member of the class of triazoles, deferasirox is 1,2,4-triazole substituted by a 4-carboxyphenyl group at position 1 and by 2-hydroxyphenyl groups at positions 3 and 5. An orally active iron chelator, it is used to manage chronic iron overload in patients receiving long-term blood transfusions. It has a role as an iron chelator. It is a member of triazoles, a monocarboxylic acid, a member of benzoic acids and a member of phenols. It is functionally related to a 2,2'-(1-phenyl-1H-1,2,4-triazole-3,5-diyl)diphenol.