Itraconazole Impurity B

Base Information

• Chemical Name: Itraconazole Impurity B
• CAS No.: 854372-77-3
• Molecular Formula: C35H38Cl2N8O4
• Molecular Weight: 705.63342
• European Community (EC) Number: 886-487-8
• Mol file: 854372-77-3.mol

Synonyms:Itraconazole Impurity B;854372-77-3;2-butan-2-yl-4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-4-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one

Chemical Property of Itraconazole Impurity B

Chemical Property:

• Boiling Point: 850.0±75.0 °C(Predicted)
• PKA: 6.47±0.40(Predicted)
• PSA: 104.70000
• Density: 1.40±0.1 g/cm3(Predicted)
• LogP: 5.70730
• Storage Temp.: -20°C Freezer
• Solubility.: Chloroform (Slightly)
• XLogP3: 5.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 11
• Exact Mass: 704.2393071
• Heavy Atom Count: 49
• Complexity: 1110

Purity/Quality:

99%, ^*data from raw suppliers

(1,2,4-Triazol-4-yl)Itraconazole ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC(C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OCC5COC(O5)(CN6C=NN=C6)C7=C(C=C(C=C7)Cl)Cl
• Uses: An isomer of Itraconazole. (1,2,4-Triazol-4-yl) Itraconazole (Itraconazole EP Impurity B) is an isomer of Itraconazole. It is a COVID19-related research product.

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