5-Iodo-3-methylisoxazole

Base Information

• Chemical Name: 5-Iodo-3-methylisoxazole
• CAS No.: 126085-92-5
• Molecular Formula: C4H4INO
• Molecular Weight: 208.986
• European Community (EC) Number: 967-783-7
• DSSTox Substance ID: DTXSID901313237
• Mol file: 126085-92-5.mol

Synonyms:5-Iodo-3-methylisoxazole;126085-92-5;5-Iodo-3-methyl-isoxazole;5-iodo-3-methyl-1,2-oxazole;Isoxazole, 5-iodo-3-methyl-;SCHEMBL8242518;DTXSID901313237;BFA08592;MFCD24368603;AT34930;SB32400;CS-0215482;EN300-252637

Chemical Property of 5-Iodo-3-methylisoxazole

Chemical Property:

• Boiling Point: 226.0±20.0 °C(Predicted)
• PKA: -3.14±0.50(Predicted)
• PSA: 26.03000
• Density: 2.013±0.06 g/cm3(Predicted)
• LogP: 1.58760
• Storage Temp.: under inert gas (nitrogen or Argon) at 2–8 °C
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 208.93376
• Heavy Atom Count: 7
• Complexity: 68.7

Purity/Quality:

97% ^*data from raw suppliers

5-Iodo-3-methylisoxazole ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=NOC(=C1)I

Technology Process of 5-Iodo-3-methylisoxazole

There total 2 articles about 5-Iodo-3-methylisoxazole 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: 57.0%

3-methyl-5-(tributylstannyl)isoxazole (126085-89-0) → 5-iodo-3-methylisoxazole (126085-92-5)

Guidance literature:

With iodine; In tetrahydrofuran; Ambient temperature;

DOI:10.1016/S0040-4039(01)80702-4

Reference yield:

tributylethynyltin (994-89-8) + acetonitrile-N-oxide (7063-95-8) → 5-iodo-3-methylisoxazole (126085-92-5)

Guidance literature:

tributylethynyltin; acetonitrile-N-oxide; Inert atmosphere;

With iodine; In tetrahydrofuran; Inert atmosphere;

DOI:10.1002/hlca.201100140

Reference yield: 7.0%

N-(3-azabicyclo[3.2.1]octan-8-yl)-5-(trifluoromethyl)-8-(2,3,4-trifluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine + 5-iodo-3-methylisoxazole (126085-92-5) → N-(3-(3-methylisoxazol-5-yl)-3-azabicyclo[3.2.1]octan-8-yl)-5-(trifluoromethyl)-8-(2,3,4-trifluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine

Guidance literature:

With potassium phosphate; copper(l) iodide; N,N-diethylsalicylamide; In N,N-dimethyl-formamide; at -20 ℃; for 4h;

upstream raw materials:

3-methyl-5-(tributylstannyl)isoxazole

tributylethynyltin

acetonitrile-N-oxide

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