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Cas Database |
| Name |
Rofecoxib |
EINECS | 803-260-0 |
| CAS No. | 162011-90-7 | Density | 1.333 g/cm3 |
| PSA | 68.82000 | LogP | 3.63850 |
| Solubility | 9mg/L(25 oC) | Melting Point |
207 °C |
| Formula | C17H14O4S | Boiling Point | 577.6 °C at 760 mmHg |
| Molecular Weight | 314.362 | Flash Point | 303.1 °C |
| Transport Information | N/A | Appearance | off-white (pale yellow) crystalline powder |
| Safety | Risk Codes | 22 | |
| Molecular Structure |
|
Hazard Symbols | Xn |
| Synonyms |
3-(4-Methanesulfonylphenyl)-2-phenyl-2-buten-4-olide;3-Phenyl-4-[4-(Methylsulfonyl)phenyl]-2(5H)-furanone;4-(4-(Methanesulfonyl)phenyl)-3-phenyl-5H-furan-2-one;4-[(4-Methylsulfonyl)phenyl]-3-phenyl-2(5H)-furanone;Ceeoxx;Ceoxx;MK 0966;MK 966;Rhuma-cure;2(5H)-Furanone,4-[4-(methylsulfonyl)phenyl]-3-phenyl-;Vioxx; |
Article Data | 38 |
Rofecoxib Synthetic route
- 162012-30-8
4-(4-(methylthio)phenyl)-3-phenylfuran-2(5H)-one
- 162011-90-7
rofecoxib
| Conditions | Yield |
|---|---|
| With 3-chloro-benzenecarboperoxoic acid at 0 - 21℃; Oxidation; | 99% |
| With Oxone In water; acetone at 0 - 25℃; for 24h; Product distribution / selectivity; | 95% |
| With oxone In water; acetone at 0 - 25℃; for 24h; | 91% |
- 162011-90-7
rofecoxib
| Conditions | Yield |
|---|---|
| With triethylamine In N,N-dimethyl-formamide at 0 - 30℃; for 2h; Horner-Wadsworth-Emmons Olefination; Inert atmosphere; | 95% |
| Conditions | Yield |
|---|---|
| With triethylamine In tetrahydrofuran; water; ethyl acetate | 94% |
- 50413-24-6
2-bromo-1-(4-methanesulfonylphenyl)ethanone
- 38654-91-0
2-(diethoxyphosphino)-2-phenylacetic acid
- 162011-90-7
rofecoxib
| Conditions | Yield |
|---|---|
| With triethylamine In N,N-dimethyl-formamide at 0 - 30℃; for 2h; Horner-Wadsworth-Emmons Olefination; Inert atmosphere; | 92% |
| Conditions | Yield |
|---|---|
| Stage #1: phenylacetic acid With sodium hydroxide In DMF (N,N-dimethyl-formamide); water at 4℃; for 1h; Stage #2: 2-bromo-1-(4-methanesulfonylphenyl)ethanone With diisopropylamine at 45℃; for 3.5h; | 78% |
| Stage #1: phenylacetic acid With sodium hydroxide In N,N-dimethyl-formamide at 20℃; for 1h; Stage #2: 2-bromo-1-(4-methanesulfonylphenyl)ethanone In N,N-dimethyl-formamide for 1h; Stage #3: With diisopropylamine In N,N-dimethyl-formamide at 60℃; for 4h; | 76% |
| Stage #1: phenylacetic acid; 2-bromo-1-(4-methanesulfonylphenyl)ethanone With triethylamine In acetonitrile at 20 - 25℃; for 0.333333h; Stage #2: With 1,8-diazabicyclo[5.4.0]undec-7-ene In acetonitrile at 0℃; for 0.333333h; | 58% |
- 487047-31-4
3-chloro-4-(4'-methylsulfonylphenyl)-5H-furan-2-one
- 98-80-6
phenylboronic acid
- 162011-90-7
rofecoxib
| Conditions | Yield |
|---|---|
| With N-benzyl-N,N,N-triethylammonium chloride; cesium fluoride; bis-triphenylphosphine-palladium(II) chloride In water; toluene for 7h; Suzuki cross-coupling; Heating; | 74% |
| With cesium fluoride; bis-triphenylphosphine-palladium(II) chloride; N-benzyl-N,N,N-triethylammonium chloride In water; toluene for 7h; Product distribution / selectivity; Suzuki Coupling; Heating / reflux; | 74% |
| Conditions | Yield |
|---|---|
| With 1,1'-bis-(diphenylphosphino)ferrocene; sodium metabisulfite; (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; tin; potassium hydrogenphosphate trihydrate; tetrabutylammomium bromide In dimethyl sulfoxide at 100℃; for 10h; Inert atmosphere; Schlenk technique; | 59% |
| With 1,1'-bis-(diphenylphosphino)ferrocene; sodium metabisulfite; (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; tin; potassium hydrogenphosphate trihydrate; tetrabutylammomium bromide In dimethyl sulfoxide at 100℃; for 10h; Inert atmosphere; | 59% |
| Conditions | Yield |
|---|---|
| With palladium(0)bis(tricyclohexylphosphine) In water; toluene at 100℃; for 24h; Inert atmosphere; Glovebox; | 45% |
- 201737-94-2
4-(methylsulfonyl)benzoylmethyl phenylacetate
- 162011-90-7
rofecoxib
| Conditions | Yield |
|---|---|
| With 1,8-diazabicyclo[5.4.0]undec-7-ene In acetonitrile at 0℃; for 0.5h; | |
| With diisopropylamine In DMF (N,N-dimethyl-formamide) at 45℃; for 4.25h; | |
| With 1,8-diazabicyclo[5.4.0]undec-7-ene In acetonitrile Horner-Wadsworth-Emmons Olefination; |
- 103-82-2
phenylacetic acid
- 162011-90-7
rofecoxib
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: Et3N / acetonitrile / 0.5 h / 25 °C 2: DBU / acetonitrile / 0.5 h / 0 °C View Scheme |
Rofecoxib Chemical Properties
Structure of Rofecoxib (CAS NO.162011-90-7):
IUPAC Name: 3-(4-Methylsulfonylphenyl)-4-phenyl-2H-furan-5-one
Molecular Formula: C17H14O4S
Molar mass: 314.3557g/mol
Density: 1.333 g/cm3
Melting Point: 207 °C
Flash Point: 303.1 °C
Boiling Point: 577.6 °C at 760 mmHg
Index of Refraction: 1.619
Vapour Pressure:2.42E-13 mmHg at 25 °C
XLogP3-AA: 2.3
H-Bond Acceptor: 4
Rotatable Bond Count: 3
Exact Mass: 314.06128
MonoIsotopic Mass: 314.06128
Topological Polar Surface Area: 60.4
Heavy Atom Count: 22
Canonical SMILES: CS(=O)(=O)C1=CC=C(C=C1)C2=C(C(=O)OC2)C3=CC=CC=C3
InChI: InChI=1S/C17H14O4S/c1-22(19,20)14-9-7-12(8-10-14)15-11-21-17(18)16(15)13-5-3-2-4-6-13/h2-10H,11H2,
1H3
InChIKey: RZJQGNCSTQAWON-UHFFFAOYSA-N
Product Categories: Active Pharmaceutical Ingredients; Osteoarthritis and Rheumatoid Arthritis; Inhibitors; Intermediates & Fine Chemicals; Pharmaceuticals
Rofecoxib History
Rofecoxib was approved by the Food and Drug Administration (FDA) on May 20, 1999, and was subsequently marketed under the brand names Vioxx, Ceoxx, and Ceeoxx.
Rofecoxib Uses
Rofecoxib (CAS NO.162011-90-7) is a nonsteroidal anti-inflammatory drug (NSAID) that has now been withdrawn over safety concerns. It was used to treat osteoarthritis, acute pain conditions, and dysmenorrhoea.
Rofecoxib Toxicity Data With Reference
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| man | TDLo | oral | 20mg/kg/4W-I (20mg/kg) | KIDNEY, URETER, AND BLADDER: "CHANGES IN TUBULES (INCLUDING ACUTE RENAL FAILURE, ACUTE TUBULAR NECROSIS)" | Annals of Internal Medicine. Vol. 133, Pg. 394, 2000. |
Rofecoxib Specification
Rofecoxib (CAS NO.162011-90-7) is also named as 3-Phenyl-4-(4-(methylsulfonyl)phenyl))-2(5H)-furanone ; 4-(4-(Methylsulfonyl)phenyl)-3-phenyl-2(5H)-furanone ; 4-(p-(Methylsulfonyl)phenyl)-3-phenyl-2(5H)-furanone ; CCRIS 8967 ; Ceoxx ; HSDB 7262 ; MK 0966 ; MK 966 ; MK0966 ; UNII-0QTW8Z7MCR ; Vioxx . Rofecoxib (CAS NO.162011-90-7) is off-white to pale yellow crystalline powder.
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