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Product Overview

Product Code

TRC-L474710

CAS Number

697287-17-5

Product Format

Neat

Molecular Formula

C21 H21 Cl F N O8

Molecular Weight

469.84

Product Categories

TRC, Additional endogenous metabolites, Pharmaceutical Toxicology Reference Materials

Product Type

Impurity, Bioactive Small Molecule

Documentation

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Product Information

Chemical Data

Analyte Name

Lumiracoxib Acyl-beta-D-glucuronide

CAS Number

697287-17-5

Molecular Formula

C21 H21 Cl F N O8

Molecular Weight

469.84

Accurate Mass

469.094

SMILES

Cc1ccc(Nc2c(F)cccc2Cl)c(CC(=O)O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(=O)O)c1

InChI

InChI=1S/C21H21ClFNO8/c1-9-5-6-13(24-15-11(22)3-2-4-12(15)23)10(7-9)8-14(25)31-21-18(28)16(26)17(27)19(32-21)20(29)30/h2-7,16-19,21,24,26-28H,8H2,1H3,(H,29,30)/t16-,17-,18+,19-,21+/m0/s1

IUPAC

(2S,3S,4S,5R,6S)-6-[2-[2-(2-chloro-6-fluoroanilino)-5-methylphenyl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

Product Data

Storage Temperature

-20°C

Shipping Temperature

Blue Ice

Country of Origin

CANADA

Product Type

Impurity

Product Format

Neat

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