Vibunazole

Base Information

• Chemical Name: Vibunazole
• CAS No.: 80456-55-9
• Molecular Formula: C₁₅H₂₀ClN₃O₂
• Molecular Weight: 309.796
• European Community (EC) Number: 279-475-3
• UNII: LF5YFQ552K,NR0G3W568C,S72S9RVE68
• DSSTox Substance ID: DTXSID201001251
• Nikkaji Number: J21.733F
• ChEMBL ID: CHEMBL4757643
• Mol file: 80456-55-9.mol

Synonyms:1-(4-chlorophenoxy)-3,3'-dimethyl-2-(1,2,4-triazol-1-yl)methyl-2-butanol;BAY N 7133;BAY N-7133;Bay N7133;vibunazole

Chemical Property of Vibunazole

Chemical Property:

• Boiling Point: 486.3°Cat760mmHg
• PKA: 12.85±0.29(Predicted)
• Flash Point: 247.9°C
• PSA: 60.17000
• Density: 1.19g/cm³
• LogP: 2.78770
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 309.1244046
• Heavy Atom Count: 21
• Complexity: 329

Purity/Quality:

97% ^*data from raw suppliers

Vibunazole ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC(C)(C)C(CN1C=NC=N1)(COC2=CC=C(C=C2)Cl)O
• Uses: Vibunazole is used as an antifungal agent.

Technology Process of Vibunazole

There total 3 articles about Vibunazole 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:

1,2,4-Triazole (288-88-0) + 2-(4-chlorophenoxy-methyl)-2-tert-butyl-oxirane (80443-61-4) → 2-(4-chlorophenoxy)-methyl-3,3-dimethyl-1-(1,2,4-triazol-1-yl)-butan-2-ol (80456-55-9,104358-25-0,104358-26-1)

Guidance literature:

With sodium hydroxide; In ethanol; hexane; ethyl acetate;

Reference yield:

1,2,4-Triazole (288-88-0) + 2-(4-chlorophenoxy-methyl)-2-tert-butyl-oxirane (80443-61-4) + dimethyl sulfoxide (67-68-5,8070-53-9) → 2-(4-chlorophenoxy)-methyl-3,3-dimethyl-1-(1,2,4-triazol-1-yl)-butan-2-ol (80456-55-9,104358-25-0,104358-26-1)

Guidance literature:

With hydrogenchloride; potassium hydroxide; sodium hydroxide; In water; toluene;

Reference yield:

→ 2-(4-chlorophenoxy)-methyl-3,3-dimethyl-1-(1,2,4-triazol-1-yl)-butan-2-ol (80456-55-9,104358-25-0,104358-26-1)

Guidance literature:

upstream raw materials:

1,2,4-Triazole

2-(4-chlorophenoxy-methyl)-2-tert-butyl-oxirane

dimethyl sulfoxide

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