4-(5-Methyl-3-phenylisoxazol-4-yl)benzenesulfonic acid

Base Information

Chemical Name:4-(5-Methyl-3-phenylisoxazol-4-yl)benzenesulfonic acid
CAS No.:181696-35-5
Molecular Formula:C16H13NO4S
Molecular Weight:315.35
Hs Code.:2934999090
UNII:Y69WDQ5EHC
DSSTox Substance ID:DTXSID60468703
Nikkaji Number:J1.606.716D
Wikidata:Q72494929
Mol file:181696-35-5.mol

Synonyms:181696-35-5;4-(5-Methyl-3-phenylisoxazol-4-yl)benzenesulfonic acid;Valdecoxib Impurity D;Valdecoxib Sulfonic Acid;Benzenesulfonic acid, 4-(5-methyl-3-phenyl-4-isoxazolyl)-;Valdecoxib metabolite M8;4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzenesulfonic Acid;Y69WDQ5EHC;4-(5-Methyl-3-phenyl-4-isoxazolyl)benzenesulfonic Acid;ValdecoxibSulfonicAcid-13C2,15N;4-(5-Methyl-3-phenyl-4-isoxazolyl)benzenesulphonic acid;4-(5-Methyl-3-phenylisoxazol-4-yl)phenylsulfonic acid;4-(5-Methyl-3-phenylisoxazol-4-yl)phenylsulphonic acid;Benzenesulphonic acid, 4-(5-methyl-3-phenyl-4-isoxazolyl)-;UNII-Y69WDQ5EHC;4-(5-Methyl-3-phenylisoxazol-4-yl)benzenesulfonicacid;SCHEMBL6013897;DTXSID60468703;BCP23915;MFCD26743607;AKOS016844932;CS-W007260;DS-4699;FT-0675756;C73495;A880978;J-011615;4-(5-Methyl-3-phenyl-1,2-oxazol-4-yl)benzene-1-sulfonic acid;Parecoxib Impurity 8

Suppliers and Price of 4-(5-Methyl-3-phenylisoxazol-4-yl)benzenesulfonic acid

Supply Marketing:

Business phase:: The product has achieved commercial mass production^*data from LookChem market partment

Manufacturers and distributors:

Manufacture/Brand
Chemicals and raw materials
Packaging
price

TRC
ValdecoxibSulfonicAcid
25mg
$ 205.00

Medical Isotopes, Inc.
ValdecoxibSulfonicAcid
50 mg
$ 675.00

Crysdot
4-(5-Methyl-3-phenylisoxazol-4-yl)benzenesulfonicacid 98%
250mg
$ 255.00

Crysdot
4-(5-Methyl-3-phenylisoxazol-4-yl)benzenesulfonicacid 98%
1g
$ 636.00

Crysdot
4-(5-Methyl-3-phenylisoxazol-4-yl)benzenesulfonicacid 98%
5g
$ 2525.00

Chemenu
4-(5-methyl-3-phenylisoxazol-4-yl)benzenesulfonicacid 95+%
5g
$ 2384.00

Chemenu
4-(5-methyl-3-phenylisoxazol-4-yl)benzenesulfonicacid 95+%
1g
$ 600.00

American Custom Chemicals Corporation
VALDECOXIB IMPURITY-D 95.00%
5MG
$ 495.06

Ambeed
4-(5-Methyl-3-phenylisoxazol-4-yl)benzenesulfonicacid 98%
1g
$ 622.00

Ambeed
4-(5-Methyl-3-phenylisoxazol-4-yl)benzenesulfonicacid 98%
5g
$ 622.00

Total 28 raw suppliers

Chemical Property of 4-(5-Methyl-3-phenylisoxazol-4-yl)benzenesulfonic acid

Chemical Property:

Melting Point:>88°C (dec.)
PKA:-0.92±0.50(Predicted)
PSA：88.78000
Density:1.341±0.06 g/cm3(Predicted)
LogP:4.64450
Storage Temp.:Sealed in dry,Room Temperature
Solubility.:Acetone (Slightly), DMSO (Slightly), Ethyl Acetate (Slightly), Methanol (Slightl
XLogP3:2.8
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:5
Rotatable Bond Count:3
Exact Mass:315.05652907
Heavy Atom Count:22
Complexity:461

Purity/Quality:

≥99% ^*data from raw suppliers

ValdecoxibSulfonicAcid ^*data from reagent suppliers

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:CC1=C(C(=NO1)C2=CC=CC=C2)C3=CC=C(C=C3)S(=O)(=O)O
Uses Valdecoxib Sulfonic Acid is a metabolite of the potent and specific inhibitor of cyclooxygenase-2, Valdecoxib (V090000).

Technology Process of 4-(5-Methyl-3-phenylisoxazol-4-yl)benzenesulfonic acid

There total 9 articles about 4-(5-Methyl-3-phenylisoxazol-4-yl)benzenesulfonic acid which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 98.9%

: 1-(4-sulfophenyl)propyne

: 932-90-1
Benzaldoxime

: 181696-35-5
5-methyl-3-phenyl-4-(4-sulfophenyl)isoxazole

Guidance literature:: With tris[2-phenylpyridinato-C₂,N]iridium(III); magnesium oxide; triethylamine; In tetrahydrofuran; at 25 ℃; for 0.5h; Temperature; Wavelength; Reagent/catalyst; Irradiation;

Reference yield: 98.4%

: 509074-26-4
4-(5-methyl-3-phenylisoxazol-4-yl)benzenesulfonyl chloride

: 181696-35-5
5-methyl-3-phenyl-4-(4-sulfophenyl)isoxazole

Guidance literature:: With water; In tetrahydrofuran; for 24h; Reflux;
DOI:10.1080/00397911.2010.528572

Reference yield: 81.1%

: C₁₆H₁₄O₅S

: 181696-35-5
5-methyl-3-phenyl-4-(4-sulfophenyl)isoxazole

Guidance literature:: With [bis(acetoxy)iodo]benzene; ammonium acetate; potassium iodide; In dichloromethane; at 80 ℃; for 1h; Temperature; Concentration;