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Valdecoxib-13C2,15N

CAT: 0804-HY-W777079-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-W777079-01Size:1 mg
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Description
Valdecoxib-13C2,15N (SC 65872-13C2,15N) is the 13C- and 15N-labeled Valdecoxib. Valdecoxib is a highly potent and selective inhibitor of COX-2, with IC50s of 5 nM and 140 μM for COX-2 and COX-1, respeceively. Valdecoxib can be used in the research of arthritis and pain.
CAS Number
1189428-23-6
Product Name Alternative
SC 65872-13C2,15N
UNSPSC
12352005
Target
COX; Endogenous Metabolite; Isotope-Labeled Compounds
Related Pathways
Immunology/Inflammation; Metabolic Enzyme/Protease; Others
Field of Research
Cancer
Smiles
[13CH3][13C](O[15N]=C1C2=CC=CC=C2)=C1C3=CC=C(S(N)(=O)=O)C=C3
Molecular Formula
C14 13C2H14N 15NO3S
Molecular Weight
317.34
Shipping Conditions
Room temperature
Scientific Category
Isotope-Labeled Compounds
Clinical Information
No Development Reported

Chemical Information

Valdecoxib-13C2,15N
CAS Number1189428-23-6
PubChem CID46783221
IUPAC Name4-(5-(113C)methyl-3-phenyl-(513C,215N)1,2-oxazol-4-yl)benzenesulfonamide
Molecular FormulaC16H14N2O3S
Molecular Weight317.34
XLogP2.6
Topological Polar Surface Area94.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Heavy Atom Count22
Formal Charge0
Complexity462
SMILES
[13CH3][13C]1=C(C(=[15N]O1)C2=CC=CC=C2)C3=CC=C(C=C3)S(=O)(=O)N
InChI
InChI=1S/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)/i1+1,11+1,18+1
InChIKey
LNPDTQAFDNKSHK-LQFUBYOBSA-N
Chemical Structure
2D Structure
2D structure of Valdecoxib-13C2,15N
CAS: 1189428-23-6
CID: 46783221
Formula: C16H14N2O3S
MW: 317.34
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight317.34
XLogP32.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Exact Mass317.07625805
Monoisotopic Mass317.07625805
Topological Polar Surface Area94.6 Ų
Heavy Atom Count22
Formal Charge0
Complexity462
Isotope Atom Count3
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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