CHEMICAL AND PHYSICAL PROPERTIES
Physical Description | Solid |
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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 |
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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.