Desmethyl Celecoxib - ≥98% , CAS No.170569-87-6

CAS: 170569-87-6 Cat. No.: D412531 Summenformel: C₁₆H₁₂F₃N₃O₂S Molekulargewicht: 367.35

GRADE & PURITY ≥98%

Synonyms

4-(5-Phenyl-3-(trifluoromethyl)-1H-pyrazol-1-yl)benzenesulfonamide

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Übersicht

Information

Desmethyl Celecoxib (compound 3b), an analog of Celecoxib with the optimal yield of 75%, is a selective inhibitor ofcyclooxygenase-2 (COX-2)with anti-inflammatory activities.

Targets

COX-2

Specifications

Synonyme

4-(5-Phenyl-3-(trifluoromethyl)-1H-pyrazol-1-yl)benzenesulfonamide

Spezifikationen & Reinheit

≥98%

Biochemische und physiologische Mechanismen

Desmethyl Celecoxib (compound 3b), an analog of Celecoxib with the optimal yield of 75%, is a selective inhibitor of cyclooxygenase-2 (COX-2) with anti-inflammatory activities.

Storage

Store at -20°C

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥98%

Namen und Kennungen

Pubchem Sid

504764135

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504764135

Kanonisches Lächeln

C1=CC=C(C=C1)C2=CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C(F)(F)F

IUPAC Name

4-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide

InChIKey

MQPLMBSDWYIIID-UHFFFAOYSA-N

INCHI

1S/C16H12F3N3O2S/c17-16(18,19)15-10-14(11-4-2-1-3-5-11)22(21-15)12-6-8-13(9-7-12)25(20,23)24/h1-10H,(H2,20,23,24)

Isomere SMILES

C1=CC=C(C=C1)C2=CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C(F)(F)F

Molekulargewicht

367.35

Reaxy-Rn

7724428

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7724428&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Azoles
      • Subclass Pyrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrazoles
• Alternative Parents: Benzenesulfonamides Benzenesulfonyl compounds Organosulfonamides Heteroaromatic compounds Aminosulfonyl compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpyrazole - Benzenesulfonamide - Benzenesulfonyl group - Monocyclic benzene moiety - Benzenoid - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Heteroaromatic compound - Aminosulfonyl compound - Sulfonyl - Azacycle - Alkyl fluoride - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organosulfur compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Aromatic heteromonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Zugehörige Ziele (menschlich)

PTGS2 Tclin Prostaglandin G/H synthase 2 (5 Activities)

Discover Target: PTGS2

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

PTGS1 Tclin Cyclooxygenase-1 (9233 Activities)

Discover Target: PTGS1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PTGS2 Tclin Cyclooxygenase-2 (13999 Activities)

Discover Target: PTGS2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Zugehörige Ziele (nicht menschlich)

Rattus norvegicus (775804 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: Solubility (25°C) In vitro DMSO: 73 mg/mL (198.72 mM); Ethanol: 73 mg/mL (198.72 mM); Water: Insoluble
• Molekulargewicht: 367.300 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 367.06 Da
• Monoisotopic Mass: 367.06 Da
• Topological Polar Surface Area: 86.400 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 550.000
• 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