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2,5-DiMethyl Celecoxib Structure

2,5-DiMethyl Celecoxib

Chemical Properties

Melting point >138°C (dec.)
Boiling point 516.7±60.0 °C(Predicted)
Density  1.40±0.1 g/cm3(Predicted)
storage temp.  room temp
solubility  DMSO: soluble20mg/mL, clear
pka 9.67±0.10(Predicted)
form  powder
color  white to beige
InChI 1S/C18H16F3N3O2S/c1-11-3-4-12(2)15(9-11)16-10-17(18(19,20)21)23-24(16)13-5-7-14(8-6-13)27(22,25)26/h3-10H,1-2H3,(H2,22,25,26)
InChIKey NTFOSUUWGCDXEF-UHFFFAOYSA-N
SMILES Cc1ccc(C)c(c1)-c2cc(nn2-c3ccc(cc3)S(N)(=O)=O)C(F)(F)F

Safety Information

Hazard Codes  T
Risk Statements  25
Safety Statements  45
RIDADR  UN 2811 6.1 / PGIII
WGK Germany  3
Storage Class 6.1C - Combustible acute toxic Cat.3
toxic compounds or compounds which causing chronic effects
Hazard Classifications Acute Tox. 3 Oral

Usage And Synthesis

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