170570-01-1

Name 4-DesMethyl-3-Methyl Celecoxib
CAS 170570-01-1
Molecular Formula C17H14F3N3O2S
Molecular Weight 381.37
MOL File 170570-01-1.mol

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)
form  neat
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

Safety Data

WGK Germany  WGK 3
HS Code  2935909550
Storage Class 11 - Combustible Solids

Hazard Information

Supplier