Dapagliflozin Propanediol Hydrate

Analyte Name

Dapagliflozin (2S)-1,2-Propanediol Monohydrate

CAS Number

960404-48-2

Molecular Formula

C21H25ClO6.C3H8O2.H2O

Molecular Weight

502.98

Accurate Mass

502.197

SMILES

O.CCOc1ccc(Cc2cc(ccc2Cl)[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc1.C[C@H](O)CO

InChI

InChI=1S/C21H25ClO6.C3H8O2.H2O/c1-2-27-15-6-3-12(4-7-15)9-14-10-13(5-8-16(14)22)21-20(26)19(25)18(24)17(11-23)28-21;1-3(5)2-4;/h3-8,10,17-21,23-26H,2,9,11H2,1H3;3-5H,2H2,1H3;1H2/t17-,18-,19+,20-,21+;3-;/m10./s1

IUPAC

(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol;(2S)-propane-1,2-diol;hydrate

Alternate CAS Number

Free base: 461432-26-8

Storage Temperature

-20°C

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat

API Family

Dapagliflozin; Dapagliflozin (2S)-1,2-Propanediol Monohydrate

Purity

>95% (HPLC)