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Empagliflozin Impurity 193

CAT: 1299-RM-E131793-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-E131793-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2452301-12-9
Synonyms
(2R,3R,4R,5S,6R) -2- (4-bromo-3- (4- (((R) -tetrahydrofuran-3-yl) oxy) benzyl) phenyl) -6- (hydroxymethyl) tetrahydro-2H-pyran-3,4,5-triol
Molecular Formula
C23H27BrO7
Molecular Weight
495.37
Target Alternative Name
Empagliflozin
Product Name Synonym
(2R,3R,4R,5S,6R) -2- (4-bromo-3- (4- (((R) -tetrahydrofuran-3-yl) oxy) benzyl) phenyl) -6- (hydroxymethyl) tetrahydro-2H-pyran-3,4,5-triol

Chemical Information

(2R,3R,4R,5S,6R)-2-(4-Bromo-3-(4-(((R)-tetrahydrofuran-3-yl)oxy)benzyl)phenyl)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
CAS Number2452301-12-9
PubChem CID152248100
IUPAC Name(2R,3R,4R,5S,6R)-2-[4-bromo-3-[[4-[(3R)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
Molecular FormulaC23H27BrO7
Molecular Weight495.4
XLogP2.1
Topological Polar Surface Area109
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Heavy Atom Count31
Formal Charge0
Complexity558
SMILES
C1COC[C@@H]1OC2=CC=C(C=C2)CC3=C(C=CC(=C3)[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)Br
InChI
InChI=1S/C23H27BrO7/c24-18-6-3-14(23-22(28)21(27)20(26)19(11-25)31-23)10-15(18)9-13-1-4-16(5-2-13)30-17-7-8-29-12-17/h1-6,10,17,19-23,25-28H,7-9,11-12H2/t17-,19-,20-,21+,22-,23-/m1/s1
InChIKey
WETJYJMFYZMTCR-JEOSHJBNSA-N
Chemical Structure
2D Structure
2D structure of (2R,3R,4R,5S,6R)-2-(4-Bromo-3-(4-(((R)-tetrahydrofuran-3-yl)oxy)benzyl)phenyl)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
CAS: 2452301-12-9
CID: 152248100
Formula: C23H27BrO7
MW: 495.4
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight495.4
XLogP32.1
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Exact Mass494.09402
Monoisotopic Mass494.09402
Topological Polar Surface Area109 Ų
Heavy Atom Count31
Formal Charge0
Complexity558
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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