Hydroxyitraconazole
[CAS# 112559-91-8]

Identification

• Name: Hydroxyitraconazole
• Synonyms: 4-[4-[4-[4-[[2-(2,4-Dichlorophenyl)-2-(1,2,4-Triazol-1-Ylmethyl)-1,3-Dioxolan-4-Yl]Methoxy]Phenyl]Piperazin-1-Yl]Phenyl]-2-(2-Hydroxy-1-Methyl-Propyl)-1,2,4-Triazol-3-One; 4-[4-[4-[4-[[2-(2,4-Dichlorophenyl)-2-(1,2,4-Triazol-1-Ylmethyl)-1,3-Dioxolan-4-Yl]Methoxy]Phenyl]-1-Piperazinyl]Phenyl]-2-(2-Hydroxy-1-Methylpropyl)-1,2,4-Triazol-3-One; 3H-1,2,4-Triazol-3-One, 4-(4-(4-(4-((2-(2,4-Dichlorophenyl)-2-(1H-1,2,4-Triazol-1-Ylmethyl)-1,3-Dioxolan-4-Yl)Methoxy)Phenyl)-1-Piperazinyl)Phenyl)-2,4-Dihydro-2-(1-Methylpropyl)-, Monohydroxy Deriv.
• Molecular Formula: C₃₅H₃₈Cl₂N₈O₅
• Molecular Weight: 721.64
• CAS Registry Number: 112559-91-8 (148626-66-8)
• SMILES: C1=CC(=CC(=C1C2(OC(CO2)COC6=CC=C(N5CCN(C4=CC=C(N3C(=O)N(N=C3)C(C(O)C)C)C=C4)CC5)C=C6)C[N]7N=CN=C7)Cl)Cl
• InChI: 1S/C35H38Cl2N8O5/c1-24(25(2)46)45-34(47)44(23-40-45)29-6-4-27(5-7-29)41-13-15-42(16-14-41)28-8-10-30(11-9-28)48-18-31-19-49-35(50-31,20-43-22-38-21-39-43)32-12-3-26(36)17-33(32)37/h3-12,17,21-25,31,46H,13-16,18-20H2,1-2H3
• InChIKey: ISJVOEOJQLKSJU-UHFFFAOYSA-N

Properties

• Density: 1.445g/cm³ (Cal.)
• Boiling point: 884.691°C at 760 mmHg (Cal.)
• Flash point: 488.844°C (Cal.)