Celecoxib acyl glucuronide
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Grundinformationen
- CAS
264236-79-5- Standard-SMILES
NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(C(=O)O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc2)cc1- InChIKey
ZSTBSABHKHAHNU-QUXXCFOZSA-N- Summenformel
- C23H20F3N3O10S
- Durchschnittliche Molmasse
- 587,485 g/mol
- Monoisotopische Masse
- 587,0821495
Namen und Bezeichner
- Bevorzugter Name
- Celecoxib acyl glucuronide
- IUPAC
- 1-O-{4-[1-(4-Sulfamoylphenyl)-3-(trifluoromethyl)-1H-pyrazol-5-yl]benzoyl}-beta-D-glucopyranuronic acid
- Englischer Name
- 1-[4-[1-[4-(AMinosulfonyl)phenyl]-3-(trifluoroMethyl)-1H-pyrazol-5-yl]benzoate] β-D-Glucopyranuronic Αcid
- Summenformel
- C23H20F3N3O10S
- Molmasse
- 587.48
Namen und Synonyme
Celecoxib metabolite M1Celecoxib carboxylic acid glucuronideCelecoxib Carboxylic Acid Acyl-β-D-glucuronideCelecoxib carboxylic acid acyl-b-D-glucuronideCelecoxib Carboxylic Acid-Acyl-beta-D-GlucuronideCelecoxib carboxylic acid-acyl-beta-D-glucuronide min. 95%1-[4-[1-[4-(AMinosulfonyl)phenyl]-3-(trifluoroMethyl)-1H-pyrazol-5-yl]benzoate] β-D-Glucopyranuronic Αcidβ-D-Glucopyranuronic acid, 1-[4-[1-[4-(aminosulfonyl)phenyl]-3-(trifluoromethyl)-1H-pyrazol-5-yl]benzoate](2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[2-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzoyl]oxyoxane-2-carboxylic acid3,4,5-Trihydroxy-6-((4-(1-(4-sulfamoylphenyl)-3-(trifluoromethyl)-1H-pyrazol-5-yl)benzoyl)oxy)tetrahydro-2H-pyran-2-carboxylic acid
Datenbank-Bezeichner
- CAS
264236-79-5- PubChem CID
- 10415951
- DTXSID
DTXSID10439488- ChEBI
CHEBI:229841- UNII
- U914CMX58G
Eigenschaften
Physikochemische Eigenschaften
- Schmelzpunkt
- 147 °C · >147°C (dec.)
- Siedepunkt
- 836.7 · 836.7±75.0 °C(Predicted)
- Dichte
- 1.77 · 1.77±0.1 g/cm3(Predicted)
- storage temp.
- -20 °C · Hygroscopic, -20°C Freezer, Under inert atmosphere
- Löslichkeit
- Methanol (Slightly, Heated)
- Aggregatzustand
- Solid
- pka
- 2.66 · 2.66±0.70(Predicted)
- Farbe
- Off-White to Pale Yellow
- Stabilität
- Hygroscopic
Chemie und Industrie
Anwendungen
BeschreibungCelecoxib carboxylic acid acyl-β-D-glucuronide is a phase II metabolite of celecoxib . Celecoxib is an anti-inflammatory compound from the diaryl heterocycle class that selectively inhibits cyclooxygenase-2 (COX-2; IC50s = 22.9 and 0.05 μM for COX-1 and COX-2, respectively). Celecoxib carboxylic acid acyl-β-D-glucuronide is a minor metabolite, accounting for 2% of the administered dose in human urine and rat bile.
VerwendenCelecoxib Carboxylic Acid Acyl-β-D-glucuronide is a glucuronide metabolite of Celecoxib (C251000), a Cox-2 inhibitor.
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上海陶素生化科技有限公司021-33632979 · [email protected]
南京世洲生物科技有限公司13675144456 · [email protected]
常州翔龙医药科技有限公司
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