162011-90-7
Product Name:
Rofecoxib
Formula:
C17H14O4S
Synonyms:
4-[4-(Methylsulfonyl)phenyl]-3-phenyl-2(5H)-furanone
Inquiry
CHEMICAL AND PHYSICAL PROPERTIES
| Color/Form | White to off-white to light yellow powder |
|---|---|
| Solubility | Insoluble |
| Vapor Pressure | 3.2X10-9 mm Hg at 25 °C /Estimated/ |
| LogP | 3.2 |
| Henry's Law Constant | Henry's Law constant = 2.6X10-12 atm-cu m/mole at 25 °C /Estimated/ |
| Other Experimental Properties | Hydroxyl radical reaction rate constant = 1.3X10-10 cu cm/ molecule-sec at 25 °C /Estimated/ |
SAFETY INFORMATION
| Signal word | Warning |
|---|---|
| Pictogram(s) |
 Exclamation Mark Irritant GHS07 |
| GHS Hazard Statements |
H302:Acute toxicity,oral |
| Precautionary Statement Codes |
P264:Wash hands thoroughly after handling. P264:Wash skin thouroughly after handling. P270:Do not eat, drink or smoke when using this product. |
COMPUTED DESCRIPTORS
| Molecular Weight | 314.4 g/mol |
|---|---|
| XLogP3 | 2.3 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 3 |
| Exact Mass | 314.06128010 g/mol |
| Monoisotopic Mass | 314.06128010 g/mol |
| Topological Polar Surface Area | 68.8 Ų |
| Heavy Atom Count | 22 |
| Formal Charge | 0 |
| Complexity | 556 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |
PRODUCT INTRODUCTION
description
Rofecoxib is a butenolide that is furan-2(5H)-one substituted by a phenyl group at position 3 and by a p-(methylsulfonyl)phenyl group at position 4. A selective cyclooxygenase 2 inhibitor, it was used from 1999 to 2004 for the treatment of ostoarthritis, but was withdrawn following concerns about an associated increased risk of heart attack and stroke. It has a role as a cyclooxygenase 2 inhibitor, a non-steroidal anti-inflammatory drug and an analgesic. It is a sulfone and a butenolide.