Diclofenac acyl glucuronide

Base Information

• Chemical Name: Diclofenac acyl glucuronide
• CAS No.: 64118-81-6
• Molecular Formula: C20H19 Cl2 N O8
• Molecular Weight: 472.27
• UNII: C8BEZ13XEN
• ChEMBL ID: CHEMBL3527338
• DSSTox Substance ID: DTXSID301314170
• Metabolomics Workbench ID: 60710
• Nikkaji Number: J1.220.098F
• Wikidata: Q27126801
• Mol file: 64118-81-6.mol

Synonyms:1-O-(2-((2',6'-dichlorophenyl)amino)phenylacetyl)glucopyranuronic acid;D-1-O-G cpd;diclofenac 1-O-acyl glucuronide;diclofenac acyl glucuronide

Chemical Property of Diclofenac acyl glucuronide

Chemical Property:

• Melting Point: 101-103°C
• PSA: 145.55000
• LogP: 1.78790
• Storage Temp.: -20°C Freezer
• Solubility.: DMSO (Slightly), Methanol (Slightly)
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 7
• Exact Mass: 471.0487720
• Heavy Atom Count: 31
• Complexity: 630

Purity/Quality:

97% ^*data from raw suppliers

DiclofenacAcyl-β-D-glucuronide ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C(=C1)CC(=O)OC2C(C(C(C(O2)C(=O)O)O)O)O)NC3=C(C=CC=C3Cl)Cl
• Isomeric SMILES: C1=CC=C(C(=C1)CC(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)NC3=C(C=CC=C3Cl)Cl
• Uses: A metabolite of Diclofenac, a nonsteroidal anti-inflammatory compound and cyclooxygenase (COX) inhibitor A metabolite of Diclofenac, a nonsteroidal inflammatory compound and cyclooxygenase (COX) inhibitor.