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Home/Compounds/CAS 181695-72-7
Formula C16H14N2O3SMW 314.4Research-use catalog entryCOA/SDS by request

Valdecoxib

CAS Number: 181695-72-7

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Loading RDKit molecule structure...
InChIKey: LNPDTQAFDNKSHK-UHFFFAOYSA-NC16H14N2O3S | MW 314.4

Chemical Absolute Identifiers

CAS Number

181695-72-7

PubChem CID

119607

Molecular Formula

C16H14N2O3S

Molecular Weight

314.4 g/mol

Exact Mass

314.072513

InChIKey

LNPDTQAFDNKSHK-UHFFFAOYSA-N

IUPAC Name

4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzenesulfonamide

SMILES String

CC1=C(C(=NO1)C2=CC=CC=C2)C3=CC=C(C=C3)S(=O)(=O)N

Physical Properties

Melting Point

16–162 °C

Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.

Catalog Facts

Structural features

Valdecoxib (CAS 181695-72-7) is listed in the Pharmaceutical Intermediates portfolio, with molecular formula C16H14N2O3S and molecular weight 314. 40 g/mol.

Sourcing context

Catalog reference for RFQ preparation, supplier confirmation, and research chemical sourcing review.

Research use context

Intended for research-stage medicinal chemistry and intermediate synthesis workflows; structure-derived tags include nitrogen-containing heterocycle.

Documentation needs

COA/SDS status, availability, lead time, pack size, and shipment documentation can be confirmed during quotation.

Applications & Classification

Pharmaceutical Intermediate ResearchResearch intermediateCustom synthesis building blockPharmaceutical intermediate researchResearch chemical sourcingCustom synthesis and catalog availability reviewCOA, SDS, pricing, and fulfillment workflow
Biological target reference

ChEMBL reports experimental activity evidence for: Prostaglandin G/H synthase 2 (Homo sapiens) — 14 assays; Carbonic anhydrase 12 (Homo sapiens) — 5 assays; Prostaglandin G/H synthase 1 (Homo sapiens) — 6 assays; Carbonic anhydrase 9 (Homo sapiens) — 9 assays; Alpha carbonic anhydrase (Stylophora pistillata) — 2 assays. These records describe research assays and do not establish therapeutic efficacy or clinical use.

Prostaglandin G/H synthase 2

Homo sapiens · SINGLE PROTEIN · 14 qualifying assays · 13 documents · best pChEMBL 8.3

Experimental evidence source: ChEMBL

Carbonic anhydrase 12

Homo sapiens · SINGLE PROTEIN · 5 qualifying assays · 5 documents · best pChEMBL 7.89

Experimental evidence source: ChEMBL

Prostaglandin G/H synthase 1

Homo sapiens · SINGLE PROTEIN · 6 qualifying assays · 5 documents · best pChEMBL 7.77

Experimental evidence source: ChEMBL

Carbonic anhydrase 9

Homo sapiens · SINGLE PROTEIN · 9 qualifying assays · 9 documents · best pChEMBL 7.57

Experimental evidence source: ChEMBL

Alpha carbonic anhydrase

Stylophora pistillata · SINGLE PROTEIN · 2 qualifying assays · 2 documents · best pChEMBL 7.54

Experimental evidence source: ChEMBL

Safety & Handling

Handling & Storage

  • Keep container tightly closed and dry.
  • Store in a well-ventilated place.
  • Avoid contact with skin and eyes.

PPE

Respiratory protection if needed

First Aid

  • Do not give anything to an unconscious person.
  • Rinse mouth with water.

Stability / Reactivity

  • Reactivity and reaction stability.
  • Carbon monoxide, carbon dioxide, nitrogen oxides, sulfur oxides.

Disposal

  • Waste product.
  • Dispose of remaining and non-recyclable solutions to a licensed company.
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Fire Fighting

  • If necessary, wear a self-contained breathing apparatus for firefighting.

Accidental Release

  • Do not generate dust when collecting and disposing.
  • Sweep and shovel up.

For supplier-issued SDS, request documentation before handling, storage, shipment, or procurement decisions.

Preliminary Safety Reference

For supplier-issued SDS or COA, submit a documentation request.

Safety Reference / SDS Request

Names & Synonyms / External Identifiers

Chemical Name

Valdecoxib

Names & Synonyms

Bextra4-(5-methyl-3-phenylisoxazol-4-yl)benzenesulfonamideValdynSC 658724-(5-Methyl-3-phenyl-4-isoxazolyl)benzenesulfonamide
Show all synonyms
valdecoxibump-(5-Methyl-3-phenyl-4-isoxazolyl)benzenesulfonamide4-(5-methyl-3-phenyl-isoxazol-4-yl)benzenesulfonamide4-[5-methyl-3-phenylisoxazol-4-yl]benzenesulfonamideBenzenesulfonamide, 4-(5-methyl-3-phenyl-4-isoxazolyl)-Kudeq4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzene-1-sulfonamideValdecoxib-13C2, 15NCOXValdecoxib [USAN]ValecoxibHSDB 7302Valdecoxib (USAN/INN)Valdecoxib [USAN:INN:BAN]
External Identifiers
EC NUMBER: 448-010-8EC NUMBER: 803-082-3DSSTOX SUBSTANCE ID: DTXSID6044226CHEMBL ID: CHEMBL865CHEBI ID: CHEBI:63634UNII: 2919279Q3WDRUGBANK ID: DB00580HMDB ID: HMDB0005033KEGG ID: C21552KEGG ID: D02709METABOLOMICS WORKBENCH ID: 38715NCI THESAURUS CODE: C1869PHARMGKB ID: PA10226WIKIDATA ID: Q347613
Experimental Spectrum References
1D NMR SpectraATR-IR Spectra — Forensic Spectral ResearchFTIR Spectra — Forensic Spectral ResearchRaman Spectra — Forensic Spectral Research
Literature & Patent References
DOI 10.1021/acs.jmedchem.4c01512Investigating Active Site Binding of Ligands to High and Low Activity Carbonic Anhydrase Enzymes Using Native Mass Spectrometry.PMID 39161321Investigating Active Site Binding of Ligands to High and Low Activity Carbonic Anhydrase Enzymes Using Native Mass Spectrometry.DOI 10.1038/s41467-023-40064-9A preclinical secondary pharmacology resource illuminates target-adverse drug reaction associations of marketed drugs.PMID 37468498A preclinical secondary pharmacology resource illuminates target-adverse drug reaction associations of marketed drugs.DOI 10.1016/j.ejmech.2020.112923Recent advances in the medicinal chemistry of carbonic anhydrase inhibitors.DOI 10.6019/CHEMBL4651402Screening of ~5500 FDA-approved drugs and clinical candidates for anti-SARS-CoV-2 activityDOI 10.6019/CHEMBL4808148HDAC6 screening dataset using tau-based substrate in an enzymatic assay yields selective inhibitors and activatorsPMID 33121862Recent advances in the medicinal chemistry of carbonic anhydrase inhibitors.

Documentation & Compliance Facts

Compliance Facts

Shipment review: Required

Documentation available by request

Certificate of Analysis (COA): By request

Supplier Safety Data Sheet (SDS): By request

Purity and pack size confirmation: By request

Availability and lead time review: Confirmed by RFQ

Shipment documentation review: By request

For supplier-issued documentation by request, use the RFQ actions on this page.Review preliminary safety reference

What happens after RFQ

  1. 1We review the CAS identity, quantity, and documentation request.
  2. 2We check sourcing options, supplier availability, COA/SDS, purity, pack size, and lead time.
  3. 3We review destination and shipment documentation needs when applicable.
  4. 4We follow up with a quotation or clarification request.

Text Reference Cues

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Non-public related references

4-(5-Methyl-3-phenylisoxazol-4-yl)benzenesulfonic acidCAS 181696-35-5
4-Bromo-5-methyl-3-phenylisoxazoleCAS 31295-65-5
4-(Aminosulphonyl)benzeneboronic acidCAS 613660-87-0
4,5-Dihydro-5-methyl-3,4-diphenyl-5-isoxazololCAS 181696-73-1

Non-public references are shown as text only and do not imply equivalence, availability, or shared use.

Catalog navigation

Related Catalog Entries

Other public CAS pages in this catalog. These links support navigation across additional intermediates and do not imply equivalence, availability, or shared use.

CAS 181696-35-54-(5-Methyl-3-phenylisoxazol-4-yl)benzenesulfonic acidCAS 31295-65-54-Bromo-5-methyl-3-phenylisoxazoleCAS 169590-42-5CelecoxibCAS 97240-79-4TopiramateCAS 22204-53-1NaproxenCAS 181696-73-14,5-Dihydro-5-methyl-3,4-diphenyl-5-isoxazololCAS 37928-17-95-Methyl-3,4-diphenyl-isoxazoleCAS 1002310-00-0Tert-butyl 1-(2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)ethylcarbamateCAS 1005174-17-3(E)-3-(2-Propyl-6-(trifluoromethyl)pyridin-3-yl)acrylic acidCAS 1018125-49-92-(3-Cyclopropyl-6-ethyl-4-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridin-1-yl)acetic acid

RFQ questions for CAS 181695-72-7

What are the key identifiers for Valdecoxib (CAS 181695-72-7)?

Valdecoxib is identified by CAS 181695-72-7, with molecular formula C16H14N2O3S, molecular weight 314.4, InChIKey LNPDTQAFDNKSHK-UHFFFAOYSA-N.

Does CAS 181695-72-7 have reported biological target evidence?

ChEMBL contains qualifying experimental assay evidence associated with Prostaglandin G/H synthase 2, Carbonic anhydrase 12, Prostaglandin G/H synthase 1, Carbonic anhydrase 9, Alpha carbonic anhydrase. These records do not establish therapeutic efficacy or clinical use.

Can I request a COA for CAS 181695-72-7?

Yes. Submit an RFQ and specify COA requirements. Lot-specific COA depends on supplier confirmation.

Can I request supplier SDS for Valdecoxib?

Yes. Supplier SDS can be requested through the RFQ workflow before handling, storage, shipment, or procurement decisions.

Is CAS 181695-72-7 available for quotation?

Availability, pack size, lead time, and pricing are confirmed through RFQ.

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