CAS 1133425-79-2: 4-[5-(2-Hydroxyphenyl)-3-(6-hydroxyphenyl-2,3,4,5-d4)-1H-1,2,4-triazol-1-yl]benzoic acid

Description: 4-[5-(2-Hydroxyphenyl)-3-(6-hydroxyphenyl-2,3,4,5-d4)-1H-1,2,4-triazol-1-yl]benzoic acid, identified by CAS number 1133425-79-2, is a chemical compound characterized by its complex structure that includes a triazole ring and multiple aromatic hydroxyl groups. This compound exhibits properties typical of both triazoles and benzoic acids, including potential applications in pharmaceuticals and biochemistry due to its ability to interact with biological systems. The presence of hydroxyl groups enhances its solubility in polar solvents and may contribute to its biological activity, such as antioxidant properties or enzyme inhibition. The deuterated phenyl groups suggest that this compound may be used in studies requiring isotopic labeling, which can aid in tracing mechanisms of action or metabolic pathways. Overall, its unique structural features make it a subject of interest in medicinal chemistry and related fields, where understanding its reactivity and interactions is crucial for developing therapeutic agents.

Formula: C₂₁H₁₁D₄N₃O₄

InChI: InChI=1S/C21H15N3O4/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)/i1D,3D,5D,7D

InChI key: InChIKey=BOFQWVMAQOTZIW-DNZPNURCSA-N

SMILES: O=C(O)C1=CC=C(C=C1)N2N=C(N=C2C=3C=CC=CC3O)C=4C=CC=CC4O

Synonyms:

• Benzoic acid, 4-[5-(2-hydroxyphenyl)-3-(6-hydroxyphenyl-2,3,4,5-d4)-1H-1,2,4-triazol-1-yl]-
• 4-[5-(2-Hydroxyphenyl)-3-(6-hydroxyphenyl-2,3,4,5-d4)-1H-1,2,4-triazol-1-yl]benzoic acid

Deferasirox-d4 (major)(Mixture of 6-hydroxyphenyl-d4 isomers)

CAS: 1133425-77-0 1133425-79-2201530-41-8

Applications Labelled orally active tridentate iron chelator. References Hershko, C., et al.: Blood, 97, 1115 …

• Formula: C₂₁D₄H₁₁N₃O₄
• Color and Shape: Neat
• Molecular weight: 754.772