Butyl Itraconazole

Base Information

• Chemical Name: Butyl Itraconazole
• CAS No.: 89848-51-1
• Molecular Formula: C35H38Cl2N8O4
• Molecular Weight: 705.644
• Mol file: 89848-51-1.mol

Synonyms:

Chemical Property of Butyl Itraconazole

Chemical Property:

• Boiling Point: 854.2±75.0 °C(Predicted)
• PKA: 6.38±0.40(Predicted)
• PSA: 104.70000
• Density: 1.40±0.1 g/cm3(Predicted)
• LogP: 5.53640

Purity/Quality:

99%, ^*data from raw suppliers

ButylItraconazole ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Uses: Butyl Itraconazole (Itraconazole EP Impurity F) is a novel Itraconazole (I937500) derivative, an antimycotic azole. It is a COVID19-related research product.

Technology Process of Butyl Itraconazole

There total 9 articles about Butyl Itraconazole which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

4-chlorobenzonitrile (100-00-5) → 2-Butyl-4-[4-(4-{4-[(2R,4S)-2-(2,4-dichloro-phenyl)-2-[1,2,4]triazol-1-ylmethyl-[1,3]dioxolan-4-ylmethoxy]-phenyl}-piperazin-1-yl)-phenyl]-2,4-dihydro-[1,2,4]triazol-3-one (89848-51-1)

Guidance literature:

Multi-step reaction with 8 steps

1: 67 percent / K₂CO₃ / dimethylsulfoxide / 120 °C

2: 74 percent / H₂, thiophene / 5percent Pd/C / 2-methoxy-ethanol; methanol / 50 °C / Heating

3: 61 percent / pyridine / CHCl₃ / 3 h

4: 63 percent / hydrazine hydrate / dioxane / 3 h / Heating

5: 28 percent / NaOAc / butan-1-ol

6: 61 percent / KOH / dimethylsulfoxide / 14 h

7: 69 percent / 48percent aq. HBr / Heating

8: 1.) NaH / 1.) Me₂SO, 50 deg C, 1 h, 2.) Me₂SO, 100 deg C, 3 h

With thiophene; pyridine; potassium hydroxide; hydrogen bromide; hydrogen; sodium acetate; sodium hydride; potassium carbonate; hydrazine hydrate; palladium on activated charcoal; In 1,4-dioxane; methanol; chloroform; 2-methoxy-ethanol; dimethyl sulfoxide; butan-1-ol;

DOI:10.1021/jm00373a015

Reference yield:

4-(4-methoxyphenyl)piperazine (38212-30-5) → 2-Butyl-4-[4-(4-{4-[(2R,4S)-2-(2,4-dichloro-phenyl)-2-[1,2,4]triazol-1-ylmethyl-[1,3]dioxolan-4-ylmethoxy]-phenyl}-piperazin-1-yl)-phenyl]-2,4-dihydro-[1,2,4]triazol-3-one (89848-51-1)

Guidance literature:

Multi-step reaction with 8 steps

1: 67 percent / K₂CO₃ / dimethylsulfoxide / 120 °C

2: 74 percent / H₂, thiophene / 5percent Pd/C / 2-methoxy-ethanol; methanol / 50 °C / Heating

3: 61 percent / pyridine / CHCl₃ / 3 h

4: 63 percent / hydrazine hydrate / dioxane / 3 h / Heating

5: 28 percent / NaOAc / butan-1-ol

6: 61 percent / KOH / dimethylsulfoxide / 14 h

7: 69 percent / 48percent aq. HBr / Heating

8: 1.) NaH / 1.) Me₂SO, 50 deg C, 1 h, 2.) Me₂SO, 100 deg C, 3 h

With thiophene; pyridine; potassium hydroxide; hydrogen bromide; hydrogen; sodium acetate; sodium hydride; potassium carbonate; hydrazine hydrate; palladium on activated charcoal; In 1,4-dioxane; methanol; chloroform; 2-methoxy-ethanol; dimethyl sulfoxide; butan-1-ol;

DOI:10.1021/jm00373a015

Reference yield:

1-(4-methoxyphenyl)-4-(4-nitrophenyl)-piperazine (74852-61-2) → 2-Butyl-4-[4-(4-{4-[(2R,4S)-2-(2,4-dichloro-phenyl)-2-[1,2,4]triazol-1-ylmethyl-[1,3]dioxolan-4-ylmethoxy]-phenyl}-piperazin-1-yl)-phenyl]-2,4-dihydro-[1,2,4]triazol-3-one (89848-51-1)

Guidance literature:

Multi-step reaction with 7 steps

1: 74 percent / H₂, thiophene / 5percent Pd/C / 2-methoxy-ethanol; methanol / 50 °C / Heating

2: 61 percent / pyridine / CHCl₃ / 3 h

3: 63 percent / hydrazine hydrate / dioxane / 3 h / Heating

4: 28 percent / NaOAc / butan-1-ol

5: 61 percent / KOH / dimethylsulfoxide / 14 h

6: 69 percent / 48percent aq. HBr / Heating

7: 1.) NaH / 1.) Me₂SO, 50 deg C, 1 h, 2.) Me₂SO, 100 deg C, 3 h

With thiophene; pyridine; potassium hydroxide; hydrogen bromide; hydrogen; sodium acetate; sodium hydride; hydrazine hydrate; palladium on activated charcoal; In 1,4-dioxane; methanol; chloroform; 2-methoxy-ethanol; dimethyl sulfoxide; butan-1-ol;

DOI:10.1021/jm00373a015

upstream raw materials:

1-butyl-4-(4-(4-(4-hydroxyphenyl)piperazin-1-yl)phenyl)-1H-1,2,4-triazol-5(4H)-one

cis-[2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate

4-(4-methoxyphenyl)piperazine

4-chlorobenzonitrile

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