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Etoricoxib N1’-Oxide

CAT: 0572-TRC-E934115-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-E934115-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
325855-74-1
Synonyms
5-Chloro-6'-methyl-3-[4-(methylsulfonyl)phenyl]-2,3'-bipyridine 1'-Oxide
Hazard Statement
Harmful if swallowed
Purity
>95% (HPLC)
Smiles
Cc1ccc(c[n+]1[O-])c2ncc(Cl)cc2c3ccc(cc3)S(=O)(=O)C
Molecular Formula
C18 H15 Cl N2 O3 S
Molecular Weight
374.84
InChI
InChI=1S/C18H15ClN2O3S/c1-12-3-4-14(11-21(12)22)18-17(9-15(19)10-20-18)13-5-7-16(8-6-13)25(2,23)24/h3-11H,1-2H3
Additionnal Information
IUPAC name: 5-chloro-2-(6-methyl-1-oxidopyridin-1-ium-3-yl)-3-(4-methylsulfonylphenyl)pyridine
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Etoricoxib-N1'-oxide
CAS Number325855-74-1
PubChem CID44266508
IUPAC Name5-chloro-2-(6-methyl-1-oxidopyridin-1-ium-3-yl)-3-(4-methylsulfonylphenyl)pyridine
Molecular FormulaC18H15ClN2O3S
Molecular Weight374.8
XLogP2.3
Topological Polar Surface Area80.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count25
Formal Charge0
Complexity545
SMILES
CC1=[N+](C=C(C=C1)C2=C(C=C(C=N2)Cl)C3=CC=C(C=C3)S(=O)(=O)C)[O-]
InChI
InChI=1S/C18H15ClN2O3S/c1-12-3-4-14(11-21(12)22)18-17(9-15(19)10-20-18)13-5-7-16(8-6-13)25(2,23)24/h3-11H,1-2H3
InChIKey
KMLFAHIIJSUUPX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Etoricoxib-N1'-oxide
CAS: 325855-74-1
CID: 44266508
Formula: C18H15ClN2O3S
MW: 374.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight374.8
XLogP32.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass374.0491912
Monoisotopic Mass374.0491912
Topological Polar Surface Area80.9 Ų
Heavy Atom Count25
Formal Charge0
Complexity545
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

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