CAS Number189954-96-9
Synonyms3-(Cyclopropylmethoxy)-5,5-dimethyl-4-(4-(methylsulfonyl)phenyl)furan-2(5H)-one; 3-(Cyclopropylmethoxy)-5,5-dimethyl-4-[4-(methylsulfonyl)phenyl]-2(5H)-furanone; 3-(cyclopropylmethoxy)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one; Previcox; UNII-Y6V2W4S4WT; Equioxx; Firocoxib; Librens; 3-Cyclopropylmethoxy-4-(4-methanesulfonylphenyl)-5,5-dimethyl-5H-furan-2-one; 3-(cyclopropylmethoxy)-5,5-dimethyl-4-[4-(methylsulfonyl)phenyl]furan-2(5H)-one
Molecular FormulaC17H20O5S
Molecular Weight336.40
Purity≥98 (HPLC)%
Density1.3±0.1 g/cm3
Boiling Point563.9±50.0 °C at 760 mmHg
Melting Point78-80°C
Appearancepowder
Symbol
Signal WordWarning
| Chemical & Physical Properties | |
|---|---|
| CAS Number | 189954-96-9 |
| Catalog No. | 2A-9060307 |
| Chinese Name | 非罗考昔 |
| Synonyms | 3-(Cyclopropylmethoxy)-5,5-dimethyl-4-(4-(methylsulfonyl)phenyl)furan-2(5H)-one; 3-(Cyclopropylmethoxy)-5,5-dimethyl-4-[4-(methylsulfonyl)phenyl]-2(5H)-furanone; 3-(cyclopropylmethoxy)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one; Previcox; UNII-Y6V2W4S4WT; Equioxx; Firocoxib; Librens; 3-Cyclopropylmethoxy-4-(4-methanesulfonylphenyl)-5,5-dimethyl-5H-furan-2-one; 3-(cyclopropylmethoxy)-5,5-dimethyl-4-[4-(methylsulfonyl)phenyl]furan-2(5H)-one |
| Molecular Formula | C17H20O5S |
| Molecular Weight | 336.40 |
| Purity | ≥98 (HPLC) |
| Density | 1.3±0.1 g/cm3 |
| Boiling Point | 563.9±50.0 °C at 760 mmHg |
| Melting Point | 78-80°C |
| Appearance | powder |
| Storage Condition | -20?C Freezer |
| Application | Firocoxib (ML 1785713) is a highly selective inhibitor of COX-2 with an IC50 value of 0.13uM, which is 58 times more potent than the inhibitory effect on COX-1. |
| MDL Number | MFCD09837800 |
| SMILES | O=S(C1=CC=C(C2=C(OCC3CC3)C(OC2(C)C)=O)C=C1)(C)=O |
| InChI | 1S/C17H20O5S/c1-17(2)14(12-6-8-13(9-7-12)23(3,19)20)15(16(18)22-17)21-10-11-4-5-11/h6-9,11H,4-5,10H2,1-3H3 |
| InChI Key | FULAPETWGIGNMT-UHFFFAOYSA-N |
| Beilstein/REAXYS | 8335837 |
| NACRES Code | NA.77 |
| UNSPSC | 51111800 |
| Hazard Symbols | transportation |
| MSDS | msds/60307_1_189954_96_9.pdf |
| Bioactivity | Firocoxib(ML 1785713) is a potent and selective cyclooxygenase (COX)-2 inhibitor with IC50 of 0.13 uM, 58 fold sensitivity for COX2 VSCOX1.IC50 value: 0.13 uM [1]Target: COX2 inhibitorin vitro: Blood concentrations resulting in 50% inhibition of COX-1 and COX-2 activity in vitro were 75 ± 2 microM and 0.13 ± 0.03 microM, respectively, and selectivity for inhibiting COX-2 relative to COX-1 was 58. Firocoxib had moderate to high oral bioavailability (54% to 70%), low plasma clearance (4.7 to 5.8 mL/min/kg), and an elimination half-life of 8.7 to 12.2 hours [1]. in vivo: Administration of firocoxib did not cause any adverse effects on GI, or hematological or serum biochemical variables and appears to have been well tolerated by dogs [2]. Firocoxib (0.5 mg/kg) was initially administered i.v. to calves, and following a 14-day washout period, animals received firocoxib orally prior to cautery dehorning. Firocoxib concentrations were determined by liquid chromatography-tandem mass spectrometry [3]. Firocoxib 5 mg/kg was given orally once daily for 180 days to five dogs with clinical signs and histopathological lesions consistent with solar dermatitis/actinic keratosis. On days 0, 50 and 180, the severity of erythema, skin shine, induration and the number of comedones were evaluated by a clinical scoring system [4]. Related Catalog Research Areas >> Inflammation/Immunology Target COX-2:0.13 μM (IC50) COX-1:7.5 μM (IC50) References [1]. McCann ME, et al. In vitro effects and in vivo efficacy of a novel cyclooxygenase-2 inhibitor in cats with lipopolysaccharide-induced pyrexia. Am J Vet Res. 2005 Jul;66(7):1278-84. [2]. Steagall PV, et al. Evaluation of the adverse effects of oral firocoxib in healthy dogs. J Vet Pharmacol Ther. 2007 Jun;30(3):218-23. [3]. Stock ML, et al. Pharmacokinetics of firocoxib in preweaned calves after oral and intravenous administration. J Vet Pharmacol Ther. 2014 Oct;37(5):457-63. [4]. Albanese F, et al. Clinical outcome and cyclo-oxygenase-2 expression in five dogs with solar dermatitis/actinic keratosis treated with firocoxib. Vet Dermatol. 2013 Dec;24(6):606-12, e147. Chemical & Physical Properties Density 1.3±0.1 g/cm3 Boiling Point 563.9±50.0 °C at 760 mmHg Melting Point 78-80°C Molecular Formula C17H20O5S Molecular Weight 336.403 Flash Point 294.8±30.1 °C Exact Mass 336.103149 PSA 78.05000 LogP 1.23 Vapour Pressure 0.0±1.5 mmHg at 25°C Index of Refraction 1.584 InChIKey FULAPETWGIGNMT-UHFFFAOYSA-N SMILES CC1(C)OC(=O)C(OCC2CC2)=C1c1ccc(S(C)(=O)=O)cc1 Storage condition -20?C Freezer |
| Use of | Properties Name firocoxib Synonym More Synonyms Firocoxib Biological Activity Related Catalog Research Areas >> Inflammation/Immunology COX-2:0.13 μM (IC50) COX-1:7.5 μM (IC50) References [1]. McCann ME, et al. In vitro effects and in vivo efficacy of a novel cyclooxygenase-2 inhibitor in cats with lipopolysaccharide-induced pyrexia. Am J Vet Res. 2005 Jul;66(7):1278-84. [2]. Steagall PV, et al. Evaluation of the adverse effects of oral firocoxib in healthy dogs. J Vet Pharmacol Ther. 2007 Jun;30(3):218-23. [3]. Stock ML, et al. Pharmacokinetics of firocoxib in preweaned calves after oral and intravenous administration. J Vet Pharmacol Ther. 2014 Oct;37(5):457-63. [4]. Albanese F, et al. Clinical outcome and cyclo-oxygenase-2 expression in five dogs with solar dermatitis/actinic keratosis treated with firocoxib. Vet Dermatol. 2013 Dec;24(6):606-12, e147. Chemical & Physical Properties Molecular Formula C17H20O5S Exact Mass 336.103149 PSA 78.05000 Index of Refraction 1.584 InChIKey FULAPETWGIGNMT-UHFFFAOYSA-N Storage condition -20?C Freezer |
| Transport Info | Shipping Name: UN |
| MSDS Transport Info | Module 14. Shipping information 14.1 UN dangerous goods number European Land Transport Dangerous Regulations: -International Maritime Dangerous Regulations: -International Air Transport Dangerous Regulations: - 14.2 United Nations shipping name European Land Transport Dangerous Regulations: Non-dangerous goods IMDG Code: Non-dangerous goods International air transport dangerous goods regulations: non-dangerous goods 14.3 Transport hazard categories European Land Transport Dangerous Regulations: -International Maritime Dangerous Regulations: -International Air Transport Dangerous Regulations: - 14.4 Package group European Land Transport Dangerous Regulations: -International Maritime Dangerous Regulations: -International Air Transport Dangerous Regulations: - 14.5 Environmental hazards European Land Transport Danger Regulations: No International Maritime Danger Regulations International Air Transport Danger Regulations: No Marine pollutants (yes/no): No 14.6 Special reminder to users No data available |
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