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Celecoxib-[d7]

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General Information
Catalog: BLP-011836
CAS: 544686-21-7
Molecular Formula: C17H7D7F3N3O2S
Molecular Weight: 388.42

Chemical Structure

Description	Celecoxib-[d7] is the labelled analogue of Celecoxib. Celecoxib is a COX-2 inhibitor and nonsteroidal anti-inflammatory drug.
Synonyms	Celecoxib D7; 4-[5-[4-(Methyl-d3)phenyl-2,3,5,6-d4]-3-(trifluoromethyl)-1H-pyrazol-1-yl]-benzenesulfonamide; Celebra-d7; Celecox-d7; Celebrex-d7
IUPAC Name	4-[5-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
Related CAS	169590-42-5 (unlabelled)
Isomeric SMILES	[2H]C1=C(C(=C(C(=C1C2=CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C(F)(F)F)[2H])[2H])C([2H])([2H])[2H])[2H]
Canonical SMILES	CC1=CC=C(C=C1)C2=CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C(F)(F)F
InChI	InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25)/i1D3,2D,3D,4D,5D
InChI Key	RZEKVGVHFLEQIL-AAYPNNLASA-N
Melting Point	162-164°C
Purity	≥96%; ≥98% atom D
Solubility	Soluble in Chloroform (Slightly), DMSO (Slightly)
Appearance	White Solid
Storage	Store at -20°C