Lot numbers can be found on the outside label of a product:
Benzo[d]isoxazole-3-carboxylic acid
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CAS No. 28691-47-6
- Cat. No. CS-W005473
- Purity≥98%
- MDL No.MFCD06659786
*For research and further manufacturing use only, not for direct human use.
![Benzo[d]isoxazole-3-carboxylic acid|CS-W005473](https://file.chemscene.com/productPIC/CS-W005473.gif)
Structure of 28691-47-6
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General Information
- CAS No. 28691-47-6
- Cat. No. CS-W005473
- Purity ≥98%
- MDL No. MFCD06659786
- Storage 4°C
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₈H₅NO₃
- Molecular Weight 163.13
- Synonym(s) Benzo[d]isoxazole-3-carboxylicacid
- SMILES O1C2=C(C(=N1)C(=O)O)C=CC=C2
Description
Benzo[d]isoxazole-3-carboxylic acid features a fused bicyclic core with a carboxylic acid group at the 3-position, offering enhanced stability and polarity. This scaffold integrates readily into bioactive molecules, serving as a key building block in medicinal chemistry for targeted drug discovery.
Application
Benzo[d]isoxazole-3-carboxylic acid serves as a versatile heterocyclic building block for medicinal chemistry and materials science. Its rigid, planar structure imparts favorable pharmacokinetic properties, while the carboxylic acid group enables facile derivatization via amide coupling, esterification, or salt formation. The molecule exhibits excellent bench stability and compatibility with standard synthetic protocols, facilitating integration into diverse scaffold architectures including bioactive compounds and functional polymers.
Synthesis
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Route1
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In-stock
![Ethyl benzo[d]isoxazole-3-carboxylate|CS-W006634](https://file.chemscene.com/productPIC/CS-W006634.gif)
57764-49-5 - ~57%
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In-stock
28691-47-6
References
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DAIICHI PHARMACEUTICAL CO., LTD. Patent: EP1346982 A1, 2003 ;
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Route2
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57764-48-4 - ~%
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In-stock
28691-47-6
References
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Kemp,D.S.; Paul,K.G. Journal of the American Chemical Society, 1975 , vol. 97, p. 7305 - 7312
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Route3
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In-stock
3740-52-1 - ~%
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In-stock
28691-47-6
References
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Hrib, Nicholas J.; Jurcak, John G.; Burgher, Kendra L.; Conway, Paul G.; Hartman, Harold B.; et al. Journal of Medicinal Chemistry, 1994 , vol. 37, # 15 p. 2308 - 2314
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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 63.33
- LogP 1.526
- H_Acceptors 3
- H_Donors 1
- Rotatable_Bonds 1
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