1-Hydroxyvaldecoxib

Base Information Edit

Chemical Name:1-Hydroxyvaldecoxib
CAS No.:181695-81-8
Molecular Formula:C16H14N2O4S
Molecular Weight:330.364
Hs Code.:
UNII:T5Q8Y8772I
DSSTox Substance ID:DTXSID30431308
Nikkaji Number:J1.302.765J
Wikidata:Q27289705
Pharos Ligand ID:C3R77QKUKLHN
ChEMBL ID:CHEMBL1147
Mol file:181695-81-8.mol

Synonyms:1-Hydroxy Valdecoxib;1-Hydroxyvaldecoxib;181695-81-8;Valdecoxib metabolite M1;SC-66905;4-[5-(hydroxymethyl)-3-phenyl-1,2-oxazol-4-yl]benzenesulfonamide;CHEMBL1147;UNII-T5Q8Y8772I;1-HydroxyValdecoxib-13C2,15N;T5Q8Y8772I;Benzenesulfonamide, 4-(5-(hydroxymethyl)-3-phenyl-4-isoxazolyl)-;Benzenesulfonamide, 4-[5-(hydroxymethyl)-3-phenyl-4-isoxazolyl]-;4-(5-(hydroxymethyl)-3-phenylisoxazol-4-yl)benzenesulfonamide;1346601-29-3;SCHEMBL214649;DTXSID30431308;UJSFKTUZOASIPA-UHFFFAOYSA-N;BDBM50085702;FT-0670212;Q27289705;4-(5-Hydroxymethyl-3-phenyl-isoxazol-4-yl)-benzenesulfonamide;4-[5-hydroxymethyl-3-(phenyl)isoxazol-4-yl]benzenesulfonamide;4-[5-hydroxymethyl-3-phenylisoxazol-4-yl] benzenesulfonamide

Suppliers and Price of 1-Hydroxyvaldecoxib

Supply Marketing:Edit

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
1-HydroxyValdecoxib
100mg
$ 1320.00

Total 6 raw suppliers

Chemical Property of 1-Hydroxyvaldecoxib Edit

Chemical Property:

Boiling Point:567.3±60.0 °C(Predicted)
PKA:9.83±0.10(Predicted)
PSA：114.80000
Density:1.383±0.06 g/cm3(Predicted)
LogP:3.92940
XLogP3:1.4
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:6
Rotatable Bond Count:4
Exact Mass:330.06742811
Heavy Atom Count:23
Complexity:479

Purity/Quality:

97% ^*data from raw suppliers

1-HydroxyValdecoxib ^*data from reagent suppliers

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:C1=CC=C(C=C1)C2=NOC(=C2C3=CC=C(C=C3)S(=O)(=O)N)CO
Uses Valdecoxib metabolite.

Technology Process of 1-Hydroxyvaldecoxib

There total 10 articles about 1-Hydroxyvaldecoxib 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: 36.0%

: 181695-72-7
valdecoxib

: 181695-81-8
4-(5-hydroxymethyl-3-phenylisoxazol-4-yl)benzenesulfonamide

Guidance literature:: valdecoxib; With n-butyllithium; In tetrahydrofuran; at -78 - -5 ℃; for 1h; Cooling with acetone-dry ice;

With oxygen; In tetrahydrofuran; at -71 ℃; for 0.666667h; Cooling with acetone-dry ice;

With phosphorous acid trimethyl ester; In tetrahydrofuran; at -71 ℃; for 0.25h; Cooling with acetone-dry ice;

Reference yield: 36.0%

: 181695-81-8
4-(5-hydroxymethyl-3-phenylisoxazol-4-yl)benzenesulfonamide

Guidance literature:

Reference yield:

: 181696-73-1
3,4-diphenyl-4-hydrido-5-hydroxy-5-methylisoxazole

: 181695-81-8
4-(5-hydroxymethyl-3-phenylisoxazol-4-yl)benzenesulfonamide

Guidance literature:: Multi-step reaction with 3 steps

1.1: chlorosulfonic acid / 2 h / 0 °C

2.1: ammonia / dichloromethane; water / 2 h / 0 °C

3.1: n-butyllithium / tetrahydrofuran / 1 h / -78 - -5 °C / Cooling with acetone-dry ice

3.2: 0.67 h / -71 °C / Cooling with acetone-dry ice

3.3: 0.25 h / -71 °C / Cooling with acetone-dry ice

With chlorosulfonic acid; n-butyllithium; ammonia; In tetrahydrofuran; dichloromethane; water;