Celecoxib

Description

Celecoxib · CAS 169590-42-5 · C17H14F3N3O2S. UNII JCX84Q7J1L. Boiling Point: 529.0±60.0; Melting Point: 157-159; Melting Point: 157-159 °C.

Identification

CAS Registry Number	169590-42-5
PubChem CID	2662
Molecular formula	C17H14F3N3O2S
IUPAC name	4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
UNII (FDA)	JCX84Q7J1L

Computed Descriptors

Molecular Weight	381.4
XLogP3	3.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	3
Exact Mass	381.07588236
Monoisotopic Mass	381.07588236
Topological Polar Surface Area	86.4
Heavy Atom Count	26
Formal Charge	0

Physical & Chemical Properties

Boiling Point	529.0±60.0
Melting Point	157-159
Melting Point	157-159 °C
Melting Point	101.7 - 103.9 °C
LogP	3.53
LogP	3.42
Dissociation Constants	11.1

Physical description & handling notes

• Solid
• Pale yellow solid
• Poorly soluble
• Stable under recommended storage conditions.
• Hazardous decomposition products formed under fire conditions: Carbon oxides, Nitrogen oxides (NOx), Sulfur oxides, Hydrogen fluoride.
• pKa = 11.1 (sulfonamide moiety)

GHS Hazard Classification

Reported hazard statements	H317 (11.9%), H319 (12.6%), H360 (82.4%), H401, H411

Documented Uses

• Use (kg; approx.) in Germany (2009): >5000
• Use (kg; exact) in Germany (2009): 5262
• Consumption (g per capita; approx.) in Germany (2009): 0.0611
• Consumption (g per capita; exact) in Germany (2009): 0.0643
• Consumption (g per capita) in the USA (2002): 0.557
• For relief and management of osteoarthritis (OA), rheumatoid arthritis (RA), juvenile rheumatoid arthritis (JRA), ankylosing spondylitis, acute pain, primary dysmenorrhea and oral adjunct to usual care for patients with familial adenomatous polyposis

Synonyms

celecoxib; 169590-42-5; Celebrex; Celebra; Onsenal; 4-[5-(4-METHYLPHENYL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOL-1-YL]BENZENESULFONAMIDE; 4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide; SC-58635; 184007-95-2; YM 177; p-(5-p-Tolyl-3-(trifluoromethyl)pyrazol-1-yl)benzenesulfonamide; Celecoxibum; DTXSID0022777; SC58635; DFN15; JCX84Q7J1L

Frequently Asked Questions

What are the CAS number and molecular formula of Celecoxib?

CAS 169590-42-5; molecular formula C17H14F3N3O2S; molecular weight — g/mol.

What other names is Celecoxib known by?

celecoxib, 169590-42-5, Celebrex, Celebra, Onsenal, 4-[5-(4-METHYLPHENYL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOL-1-YL]BENZENESULFONAMIDE.

Is Celecoxib classified as hazardous?

Hazard statements reported: H317, H319, H360, H401, H411.

What are the key physical properties of Celecoxib?

Boiling Point: 529.0±60.0; Melting Point: 157-159; Melting Point: 157-159 °C; Melting Point: 101.7 - 103.9 °C.

Facts on this page are taken from PubChem (US National Library of Medicine) and Wikidata. Grade-specific data — assay, moisture, particle size, packaging, shelf life — is issued per batch on the COA and is not published here.