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Ethyl isoxazole-4-carboxylate
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CAS No. 80370-40-7
- Cat. No. CS-0049560
- Purity≥97%
- MDL No.MFCD07368244
*For research and further manufacturing use only, not for direct human use.
Structure of 80370-40-7
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General Information
- CAS No. 80370-40-7
- Cat. No. CS-0049560
- Purity ≥97%
- MDL No. MFCD07368244
- Storage Store at room temperature
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₆H₇NO₃
- Molecular Weight 141.12
- Synonym(s) ISOXAZOLE-4-CARBOXYLIC ACID ETHYL ESTER
- SMILES O=C(C1=CON=C1)OCC
Description
Ethyl isoxazole-4-carboxylate is a bench-stable, moisture-tolerant heterocyclic ester featuring a strategically positioned isoxazole ring that enhances regioselectivity in cycloaddition reactions. This electron-deficient scaffold integrates readily into synthetic sequences requiring stable, polarizable building blocks for medicinal chemistry and materials science applications.
Application
Ethyl isoxazole-4-carboxylate serves as a versatile building block in medicinal chemistry and heterocyclic synthesis. Its isoxazole core exhibits favorable stability and functional group tolerance, enabling direct use in Suzuki-Miyaura, Buchwald-Hartwig, and nitration reactions. The ester moiety facilitates downstream derivatization, including hydrolysis to the carboxylic acid or reduction to the alcohol. This compound functions reliably in multi-step sequences requiring bench-stable, orthogonally reactive intermediates for API and agrochemical scaffold construction.
Synthesis
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Route1
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503471-30-5 - ~79%
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In-stock
80370-40-7
References
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AVEXA LIMITED Patent: WO2007/124546 A1, 2007 ; Location in patent: Page/Page column 61 ;
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Route2
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80370-42-9
- ~%
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In-stock
80370-40-7
References
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Gazzetta Chimica Italiana, , vol. 77, p. 206,212
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Route3
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64-17-5
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68776-58-9 - ~%
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In-stock
80370-40-7
References
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Synthesis, , # 9 p. 746 - 748
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Safety Information
Download SDS|
GHS Pictogram :
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GHS No : GHS07
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Signal Word : Warning
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UN#: N/A
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Class : N/A
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Packing Group : N/A
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Hazard Statements : H302-H315-H319-H335
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Precautionary Statements : P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501
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Quality Control
Computational Chemistry Data
- TPSA 52.33
- LogP 0.8513
- H_Acceptors 4
- H_Donors 0
- Rotatable_Bonds 2
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