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Deschloro Etoricoxib

CAT: 0572-TRC-D428940-250MGSize: 250 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D428940-250MGSize:250 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1350206-14-2
Hazard Statement
No Data Available
Smiles
Cc1ccc(cn1)c2ncccc2c3ccc(cc3)S(=O)(=O)C
Molecular Formula
C18 H16 N2 O2 S
Molecular Weight
324.397
InChI
InChI=1S/C18H16N2O2S/c1-13-5-6-15(12-20-13)18-17(4-3-11-19-18)14-7-9-16(10-8-14)23(2,21)22/h3-12H,1-2H3
Additionnal Information
IUPAC name: 2-(6-methylpyridin-3-yl)-3-(4-methylsulfonylphenyl)pyridine
Shipping Conditions
Room Temperature

Chemical Information

6'-Methyl-3-(4-(methylsulfonyl)phenyl)-2,3'-bipyridine (Etoricoxib Impurity)
CAS Number1350206-14-2
PubChem CID66800845
IUPAC Name2-(6-methyl-3-pyridinyl)-3-(4-methylsulfonylphenyl)pyridine
Molecular FormulaC18H16N2O2S
Molecular Weight324.4
XLogP2.7
Topological Polar Surface Area68.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count23
Formal Charge0
Complexity480
SMILES
CC1=NC=C(C=C1)C2=C(C=CC=N2)C3=CC=C(C=C3)S(=O)(=O)C
InChI
InChI=1S/C18H16N2O2S/c1-13-5-6-15(12-20-13)18-17(4-3-11-19-18)14-7-9-16(10-8-14)23(2,21)22/h3-12H,1-2H3
InChIKey
DJQFDIJHIDCKJV-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 6'-Methyl-3-(4-(methylsulfonyl)phenyl)-2,3'-bipyridine (Etoricoxib Impurity)
CAS: 1350206-14-2
CID: 66800845
Formula: C18H16N2O2S
MW: 324.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight324.4
XLogP32.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass324.09324893
Monoisotopic Mass324.09324893
Topological Polar Surface Area68.3 Ų
Heavy Atom Count23
Formal Charge0
Complexity480
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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