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Empagliflozin Impurity 276

CAT: 1299-RM-E131876-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-E131876-01Size:10 mg
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CAS Number
2452301-30-1
Synonyms
(2S,3R,4R,5S,6R) -2- (4-chloro-3- (2- (((S) -tetrahydrofuran-3-yl) oxy) benzyl) phenyl) -6- (hydroxymethyl) tetrahydro-2H-pyran-3,4,5-triol
Molecular Formula
C23H27ClO7
Molecular Weight
450.91
Target Alternative Name
Empagliflozin
Product Name Synonym
(2S,3R,4R,5S,6R) -2- (4-chloro-3- (2- (((S) -tetrahydrofuran-3-yl) oxy) benzyl) phenyl) -6- (hydroxymethyl) tetrahydro-2H-pyran-3,4,5-triol

Chemical Information

Empagliflozin ortho
CAS Number2452301-30-1
PubChem CID162368353
IUPAC Name(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[2-[(3R)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
Molecular FormulaC23H27ClO7
Molecular Weight450.9
XLogP2
Topological Polar Surface Area109
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Heavy Atom Count31
Formal Charge0
Complexity566
SMILES
C1COC[C@@H]1OC2=CC=CC=C2CC3=C(C=CC(=C3)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)Cl
InChI
InChI=1S/C23H27ClO7/c24-17-6-5-14(23-22(28)21(27)20(26)19(11-25)31-23)10-15(17)9-13-3-1-2-4-18(13)30-16-7-8-29-12-16/h1-6,10,16,19-23,25-28H,7-9,11-12H2/t16-,19-,20-,21+,22-,23+/m1/s1
InChIKey
ISERMSWSEGERFK-WBWVDNPISA-N
Chemical Structure
2D Structure
2D structure of Empagliflozin ortho
CAS: 2452301-30-1
CID: 162368353
Formula: C23H27ClO7
MW: 450.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight450.9
XLogP32
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Exact Mass450.1445309
Monoisotopic Mass450.1445309
Topological Polar Surface Area109 Ų
Heavy Atom Count31
Formal Charge0
Complexity566
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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