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Empagliflozin 3- (Hydroperoxy) Impurity

CAT: 1596-AR-E08916-01Size: 150Dry Ice: NoHazardous: No
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CAS Number
2452301-14-1
Synonyms
(2S,3R,4R,5S,6R) -2- (4-Chloro-3- (Hydroperoxy (4- (((S) -tetrahydrofuran-3-yl) oxy) phenyl) methyl) phenyl) -6- (hydroxymethyl) tetrahydro-2H-pyran-3,4,5-triol; Empagliflozin impurity 25; Empagliflozin Hydroperoxy Impurity
Molecular Formula
C23H27ClO9
Molecular Weight
482.91
API Name
Empagliflozin

Chemical Information

Empagliflozin Impurity POE
CAS Number2452301-14-1
PubChem CID152080266
IUPAC Name(2S,3R,4R,5S,6R)-2-[4-chloro-3-[hydroperoxy-[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
Molecular FormulaC23H27ClO9
Molecular Weight482.9
XLogP1
Topological Polar Surface Area138
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Heavy Atom Count33
Formal Charge0
Complexity604
SMILES
C1COC[C@H]1OC2=CC=C(C=C2)C(C3=C(C=CC(=C3)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)Cl)OO
InChI
InChI=1S/C23H27ClO9/c24-17-6-3-13(23-21(28)20(27)19(26)18(10-25)32-23)9-16(17)22(33-29)12-1-4-14(5-2-12)31-15-7-8-30-11-15/h1-6,9,15,18-23,25-29H,7-8,10-11H2/t15-,18+,19+,20-,21+,22?,23-/m0/s1
InChIKey
UWOLJIKZWOYYIZ-XOJZMLRGSA-N
Chemical Structure
2D Structure
2D structure of Empagliflozin Impurity POE
CAS: 2452301-14-1
CID: 152080266
Formula: C23H27ClO9
MW: 482.9
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight482.9
XLogP31
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Exact Mass482.1343601
Monoisotopic Mass482.1343601
Topological Polar Surface Area138 Ų
Heavy Atom Count33
Formal Charge0
Complexity604
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

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