Celecoxib metabolite M1

Base Information

• Chemical Name: Celecoxib metabolite M1
• CAS No.: 264236-79-5
• Molecular Formula: C23H20F3N3O10S
• Molecular Weight: 587.48
• UNII: U914CMX58G
• DSSTox Substance ID: DTXSID10439488
• Nikkaji Number: J1.376.463H
• Wikidata: Q27290920
• Mol file: 264236-79-5.mol

Synonyms:264236-79-5;Celecoxib metabolite M1;UNII-U914CMX58G;U914CMX58G;(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[2-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzoyl]oxyoxane-2-carboxylic acid;1-[4-[1-[4-(AMinosulfonyl)phenyl]-3-(trifluoroMethyl)-1H-pyrazol-5-yl]benzoate] beta-D-Glucopyranuronic Alphacid;beta-D-Glucopyranuronic acid, 1-(4-(1-(4-(aminosulfonyl)phenyl)-3-(trifluoromethyl)-1H-pyrazol-5-yl)benzoate);CELECOXIB CARBOXYLIC ACID ACYL-BETA-D-GLUCURONIDE;Celecoxib carboxylic acid glucuronide;Celecoxib glucuronide;Celecoxib acyl glucuronide;Celecoxib Carboxylic Acid Acyl-|A-D-glucuronide;DTXSID10439488;AKOS040755707;CS-O-05694;PD060479;Celecoxib Carboxylic Acid Acyl-??-D-Glucuronide;Celecoxib Carboxylic Acid Acyl- beta -D-glucuronide;Q27290920;.BETA.-D-GLUCOPYRANURONIC ACID, 1-(4-(1-(4-(AMINOSULFONYL)PHENYL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOL-5-YL)BENZOATE);1-(4-(1-(4-(aminosulfonyl)phenyl)-3-(trifluoromethyl)-1H-pyrazol-5-yl)benzoate)beta-D-glucopyranuronic acid;4-[1-(4-Sulfamoylphenyl)-3-trifluoromethyl-1H-pyrazole-5-yl]benzoic acid beta-D-glucopyranuronosyl ester

Chemical Property of Celecoxib metabolite M1

Chemical Property:

• Boiling Point: 836.7±75.0 °C(Predicted)
• PKA: 2.66±0.70(Predicted)
• PSA: 219.88000
• Density: 1.77±0.1 g/cm3(Predicted)
• LogP: 2.03560
• Storage Temp.: Hygroscopic, -20°C Freezer, Under inert atmosphere
• Solubility.: Methanol (Slightly, Heated)
• XLogP3: 1
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 15
• Rotatable Bond Count: 7
• Exact Mass: 587.08214950
• Heavy Atom Count: 40
• Complexity: 1030

Purity/Quality:

98% ^*data from raw suppliers

Celecoxib carboxylic acid acyl-b-D-glucuronide ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1C2=CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C(F)(F)F)C(=O)OC4C(C(C(C(O4)C(=O)O)O)O)O
• Isomeric SMILES: C1=CC(=CC=C1C2=CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C(F)(F)F)C(=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O
• Description: Celecoxib 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.
• Uses: Celecoxib Carboxylic Acid Acyl-β-D-glucuronide is a glucuronide metabolite of Celecoxib (C251000), a Cox-2 inhibitor.

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