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4-DesMethyl-3-Methyl Celecoxib

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4-DesMethyl-3-Methyl Celecoxib Basic information

Product Name:
4-DesMethyl-3-Methyl Celecoxib
Synonyms:
  • Celecoxib EP IMpurity A
  • Celecoxib Related Compound A (10 mg) (4-[5-(3-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]benzenesulfonamide)
  • 4-[5-(3-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]benzene-1-sulfonamide
  • 4-bromo-3H-2-benzofuran-1-one
  • 4-[5-(3-Methylphenyl)-3-trifluoroMethyl-1H-pyrazol-1-yl]benzenesulfonaMide
  • Celecoxib Related CoMpound A
  • Celecoxib-001
  • Celecoxib Impurity E: 3-methylcelecoxib
CAS:
170570-01-1
MF:
C17H14F3N3O2S
MW:
381.37
Product Categories:
  • Aromatics, Heterocycles, Impurities, Inhibitors, Pharmaceuticals, Intermediates & Fine Chemicals
  • Aromatics
  • Heterocycles
  • Impurities
  • Inhibitors
  • Intermediates & Fine Chemicals
  • Pharmaceuticals
Mol File:
170570-01-1.mol
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4-DesMethyl-3-Methyl Celecoxib Chemical Properties

Melting point:
137-139°C
Boiling point:
524.3±60.0 °C(Predicted)
Density 
1.43±0.1 g/cm3(Predicted)
storage temp. 
Refrigerator
solubility 
DMSO (Sparingly), Ethanol (Slightly), Methanol (Slightly)
pka
9.68±0.10(Predicted)
color 
White to Pale Yellow
Major Application
pharmaceutical (small molecule)
InChI
1S/C17H14F3N3O2S/c1-11-3-2-4-12(9-11)15-10-16(17(18,19)20)22-23(15)13-5-7-14(8-6-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25)
InChIKey
MPVPOTMPKLOUHZ-UHFFFAOYSA-N
SMILES
FC(F)(F)c1n[n](c(c1)c3cc(ccc3)C)c2ccc(cc2)[S](=O)(=O)N
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Safety Information

WGK Germany 
WGK 3
HS Code 
2935909550
Storage Class
11 - Combustible Solids
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4-DesMethyl-3-Methyl Celecoxib Usage And Synthesis

Uses

4-Desmethyl-3-methyl Celecoxib is a meta positional isomer of Celecoxib (C251000) with selective inhibitory activity against human cyclooxygenase-2. USP Celecoxib Related Compound A

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