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Etoricoxib

CAT: 1489-E2470-03Size: 250 mgDry Ice: NoHazardous: No
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CAT#:1489-E2470-03Size:250 mg
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CAS Number
202409-33-4
Purity
0.98

Chemical Information

Etoricoxib

Etoricoxib is a member of the class of bipyridines that is 2,3'-bipyridine which is substituted at the 3, 5, and 6' positions by 4-(methylsulfonyl)phenyl, chlorine, and methyl groups, respectively. It has a role as a non-steroidal anti-inflammatory drug and a cyclooxygenase 2 inhibitor. It is a sulfone, an organochlorine compound and a member of bipyridines.

CAS Number202409-33-4
PubChem CID123619
IUPAC Name5-chloro-2-(6-methyl-3-pyridinyl)-3-(4-methylsulfonylphenyl)pyridine
Molecular FormulaC18H15ClN2O2S
Molecular Weight358.8
XLogP3.3
Topological Polar Surface Area68.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count24
Formal Charge0
Complexity514
SMILES
CC1=NC=C(C=C1)C2=C(C=C(C=N2)Cl)C3=CC=C(C=C3)S(=O)(=O)C
InChI
InChI=1S/C18H15ClN2O2S/c1-12-3-4-14(10-20-12)18-17(9-15(19)11-21-18)13-5-7-16(8-6-13)24(2,22)23/h3-11H,1-2H3
InChIKey
MNJVRJDLRVPLFE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Etoricoxib
CAS: 202409-33-4
CID: 123619
Formula: C18H15ClN2O2S
MW: 358.8
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight358.8
XLogP33.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass358.0542766
Monoisotopic Mass358.0542766
Topological Polar Surface Area68.3 Ų
Heavy Atom Count24
Formal Charge0
Complexity514
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
E8805Etoricoxib

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