≥98% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at -20°C,Argon charged Ships Ice chest + Ice pads Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
CAY10404 is one of the most selective inhibitors of COX-2 which has been reported to date, with a selectivity index (SI; SI = IC50 COX-1/IC50 COX-2) of >500,000. (The COX-1 IC50 is >500 mM, and COX-2 IC50 is <1 nM.) As a reference point, the SI of celecoxib is about 400. Thus, CAY10404 has an SI which is several logs greater than the first generation of selective COX-2 inhibitors, and is comparable to the SI of second generation selective COX-2 inhibitors, such as valdecoxib and etoricoxib.
| Sonrisas canónicas | CS(=O)(=O)C1=CC=C(C=C1)C2=NOC(=C2C3=CC=CC=C3)C(F)(F)F |
|---|---|
| IUPAC Name | 3-(4-methylsulfonylphenyl)-4-phenyl-5-(trifluoromethyl)-1,2-oxazole |
| InChIKey | KKBWWVXRKULXHF-UHFFFAOYSA-N |
| INCHI | 1S/C17H12F3NO3S/c1-25(22,23)13-9-7-12(8-10-13)15-14(11-5-3-2-4-6-11)16(24-21-15)17(18,19)20/h2-10H,1H3 |
| Isómeros SMILES | CS(=O)(=O)C1=CC=C(C=C1)C2=NOC(=C2C3=CC=CC=C3)C(F)(F)F |
| Peso molecular | 367.34 |
| Reaxy-Rn | 10099012 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10099012&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Clase | Benzene and substituted derivatives |
| Subclass | Benzenesulfonyl compounds |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzenesulfonyl compounds |
| Alternative Parents | Sulfones Isoxazoles Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Benzenesulfonyl group - Azole - Isoxazole - Sulfone - Sulfonyl - Heteroaromatic compound - Oxacycle - Azacycle - Organoheterocyclic compound - Alkyl fluoride - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl halide - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Organic oxygen compound - Aromatic heteromonocyclic compound |
| Descripción | This compound belongs to the class of organic compounds known as benzenesulfonyl compounds. These are aromatic compounds containing a benzenesulfonyl group, which consists of a monocyclic benzene moiety that carries a sulfonyl group. |
| External Descriptors | Not available |
| Activity Type | Activity Value -log(M) | Mechanism of Action | Activity Reference | Publications (PubMed IDs) |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Find and download the COA for your product by matching the lot number on the packaging.
| Lot Number | Certificate Type | Fecha | Articulo |
|---|---|---|---|
 C2527136 | Certificate of Analysis | Oct 16, 2024 | C337317 |
| C2527144 | Certificate of Analysis | Oct 16, 2024 | C337317 |
| C2527147 | Certificate of Analysis | Oct 16, 2024 | C337317 |
| C2527157 | Certificate of Analysis | Oct 16, 2024 | C337317 |
| C2527163 | Certificate of Analysis | Oct 16, 2024 | C337317 |
| C2527182 | Certificate of Analysis | Oct 16, 2024 | C337317 |
| C2527184 | Certificate of Analysis | Oct 16, 2024 | C337317 |
| C2527188 | Certificate of Analysis | Oct 16, 2024 | C337317 |
| C2527216 | Certificate of Analysis | Oct 16, 2024 | C337317 |
| C2527231 | Certificate of Analysis | Oct 16, 2024 | C337317 |
| Solubilidad | DMSO: 10 mg/mL (27.22 mM) |
|---|---|
| Punto de ebullición (°C) | ~498.6° C at 760 mmHg (Predicted) |
| Punto de fusión (°C) | 196.47° C (Predicted) |
| Peso molecular | 367.300 g/mol |
| XLogP3 | 3.800 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 3 |
| Exact Mass | 367.049 Da |
| Monoisotopic Mass | 367.049 Da |
| Topological Polar Surface Area | 68.600 Ų |
| Heavy Atom Count | 25 |
| Formal Charge | 0 |
| Complexity | 546.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
