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| CAS No.: | 181695-72-7 |
|---|---|
| Name: | VALDECOXIB |
| Article Data: | 60 |
| Molecular Structure: | |
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| Formula: | C16H14N2O3S |
| Molecular Weight: | 314.365 |
| Synonyms: | 4-(5-Methyl-3-phenylisoxazol-4-yl)benzenesulfonamide;4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzenesulfonamide;benzenesulfonamide, 4-(5-methyl-3-phenyl-4-isoxazolyl)-;Bextra(Valdecoxib);p-(5-Methyl-3-phenyl-4-isoxazolyl)benzenesulfonamide;4-(5-Methyl-3-phenylisoxazol-4-yl)benzenesulfonamide;4-(5-Methyl-3-phenyl-1,2-oxazol-4-yl)benzenesulfonamide;Bextra; |
| EINECS: | 803-082-3 |
| Density: | 1.303 g/cm3 |
| Melting Point: | 162-164 °C |
| Boiling Point: | 481.191 °C at 760 mmHg |
| Flash Point: | 244.815 °C |
| Appearance: | White crystalline powder |
| Hazard Symbols: | Xn,N |
| Risk Codes: | 63-48/22-51/53 |
| Safety: | 36/37-61 |
| PSA: | 94.57000 |
| LogP: | 4.74550 |
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Specification
The Benzenesulfonamide,4-(5-methyl-3-phenyl-4-isoxazolyl)-, with the CAS registry number 181695-72-7, has the systematic of 4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzenesulfonamide. And the molecular formula of this chemical is C16H14N2O3S. It is a kind of white crystalline powder, and belongs to the following product categories: Active Pharmaceutical Ingredients; Osteoarthritis and Rheumatoid Arthritis; Intermediates & Fine Chemicals; Pharmaceuticals.
The physical properties of Benzenesulfonamide,4-(5-methyl-3-phenyl-4-isoxazolyl)- are as following: (1)ACD/LogP: 1.71; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.71; (4)ACD/LogD (pH 7.4): 1.7; (5)ACD/BCF (pH 5.5): 11.64; (6)ACD/BCF (pH 7.4): 11.6; (7)ACD/KOC (pH 5.5): 201.62; (8)ACD/KOC (pH 7.4): 200.9; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 71.79 Å2; (13)Index of Refraction: 1.608; (14)Molar Refractivity: 83.5 cm3; (15)Molar Volume: 241.2 cm3; (16)Polarizability: 33.1×10-24cm3; (17)Surface Tension: 51.4 dyne/cm; (18)Density: 1.303 g/cm3; (19)Flash Point: 244.8 °C; (20)Enthalpy of Vaporization: 74.58 kJ/mol; (21)Boiling Point: 481.2 °C at 760 mmHg; (22)Vapour Pressure: 2.03E-09 mmHg at 25°C.
Uses of Benzenesulfonamide,4-(5-methyl-3-phenyl-4-isoxazolyl)-: It is used in the nonsteroidal anti-inflammatory drug (NSAID) which exhibits anti-inflammatory, analgesic and antipyretic properties in animal models. It is also used as an inhibitor of prostaglandin synthesis primarily through inhibition of COX-2.
You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(N)c3ccc(c2c(onc2c1ccccc1)C)cc3
(2)InChI: InChI=1/C16H14N2O3S/c1-11-15(12-7-9-14(10-8-12)22(17,19)20)16(18-21-11)13-5-3-2-4-6-13/h2-10H,1H3,(H2,17,19,20)
(3)InChIKey: LNPDTQAFDNKSHK-UHFFFAOYAC