3-(4-Methoxyphenyl)-5-methylisoxazole-4-carboxaldehyde

Base Information

• Chemical Name: 3-(4-Methoxyphenyl)-5-methylisoxazole-4-carboxaldehyde
• CAS No.: 273223-12-4
• Molecular Formula: C12H11 N O3
• Molecular Weight: 217.224
• Hs Code.: 2934999090
• European Community (EC) Number: 622-447-6
• DSSTox Substance ID: DTXSID60453477
• Nikkaji Number: J1.280.771F
• Wikidata: Q82274621
• Mol file: 273223-12-4.mol

Synonyms:273223-12-4;3-(4-Methoxyphenyl)-5-methylisoxazole-4-carboxaldehyde;3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbaldehyde;3-(4-Methoxyphenyl)-5-methylisoxazole-4-carbaldehyde;DTXSID60453477;AKOS027404033;J-016736;3-(4-Methoxyphenyl)-5-methylisoxazole-4-carboxaldehyde, 97%;4-Isoxazolecarboxaldehyde,3-(4-methoxyphenyl)-5-methyl-(9CI)

Chemical Property of 3-(4-Methoxyphenyl)-5-methylisoxazole-4-carboxaldehyde

Chemical Property:

• Melting Point: 63-68°C
• Boiling Point: 394.4±42.0 °C(Predicted)
• PKA: -3.89±0.50(Predicted)
• PSA: 52.33000
• Density: 1.189±0.06 g/cm3(Predicted)
• LogP: 2.47110
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 217.07389321
• Heavy Atom Count: 16
• Complexity: 238

Purity/Quality:

85.0-99.8% ^*data from raw suppliers

3-(4-Methoxyphenyl)-5-methylisoxazole-4-carboxaldehyde 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 22

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC1=C(C(=NO1)C2=CC=C(C=C2)OC)C=O

Technology Process of 3-(4-Methoxyphenyl)-5-methylisoxazole-4-carboxaldehyde

There total 2 articles about 3-(4-Methoxyphenyl)-5-methylisoxazole-4-carboxaldehyde 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: 55.0%

3-(4-methoxyphenyl)-5-methylisoxazole-4-carbinol → 3-(4-methoxyphenyl)-5-methylisoxazole-4-carboxaldehyde (273223-12-4)

Guidance literature:

With magnesium sulfate; pyridinium chlorochromate; In dichloromethane; for 2h;

DOI:10.1021/jm020354w

Reference yield:

ethyl 3-(4-methoxyphenyl)-5-methylisoxazole-4-carboxylate (495417-31-7) → 3-(4-methoxyphenyl)-5-methylisoxazole-4-carboxaldehyde (273223-12-4)

Guidance literature:

Multi-step reaction with 2 steps

1: 94 percent / LiAlH₄ / tetrahydrofuran / 0 °C

2: 55 percent / pyridinium chlorochromate; MgSO₄ / CH₂Cl₂ / 2 h

With lithium aluminium tetrahydride; magnesium sulfate; pyridinium chlorochromate; In tetrahydrofuran; dichloromethane;

DOI:10.1021/jm020354w

Reference yield: 60.96%

ethyl acetoacetate (141-97-9) + 3-(4-methoxyphenyl)-5-methylisoxazole-4-carboxaldehyde (273223-12-4) → 4-[3-(4-methoxy-phenyl)-5-methyl-isoxazol-4-yl]-2,6-dimethyl-1,4-dihydro-pyridine-3,5-dicarboxylic acid diethyl ester

Guidance literature:

With ammonium hydroxide; ytterbium(III) triflate; In ethanol; at 20 ℃; Reflux;

DOI:10.1016/j.tetlet.2015.12.038

upstream raw materials:

ethyl 3-(4-methoxyphenyl)-5-methylisoxazole-4-carboxylate

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