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Empagliflozin Impurity 14

CAT: 1299-RM-E131614-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-E131614-01Size:10 mg
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CAS Number
2253771-11-6
Synonyms
(2S,3R,4S,5S,6R) -2- (4-chloro-3- ((4-hydroxyphenyl) (methoxy) methyl) phenyl) -6- (hydroxymethyl) -2-methoxytetrahydro-2H-pyran-3,4,5-triol
Molecular Formula
C21H25ClO8
Molecular Weight
440.87
Target Alternative Name
Empagliflozin
Product Name Synonym
(2S,3R,4S,5S,6R) -2- (4-chloro-3- ((4-hydroxyphenyl) (methoxy) methyl) phenyl) -6- (hydroxymethyl) -2-methoxytetrahydro-2H-pyran-3,4,5-triol

Chemical Information

(4S)-4-Hydroxyphenylmethoxy-2-methoxy Empagliflozin
CAS Number2253771-11-6
PubChem CID142489972
IUPAC Name(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-hydroxyphenyl)-methoxymethyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
Molecular FormulaC21H25ClO8
Molecular Weight440.9
XLogP0.9
Topological Polar Surface Area129
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Heavy Atom Count30
Formal Charge0
Complexity545
SMILES
COC(C1=CC=C(C=C1)O)C2=C(C=CC(=C2)[C@]3([C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC)Cl
InChI
InChI=1S/C21H25ClO8/c1-28-19(11-3-6-13(24)7-4-11)14-9-12(5-8-15(14)22)21(29-2)20(27)18(26)17(25)16(10-23)30-21/h3-9,16-20,23-27H,10H2,1-2H3/t16-,17-,18+,19?,20-,21+/m1/s1
InChIKey
XCXMIDPQEGVACY-GATVDHSRSA-N
Chemical Structure
2D Structure
2D structure of (4S)-4-Hydroxyphenylmethoxy-2-methoxy Empagliflozin
CAS: 2253771-11-6
CID: 142489972
Formula: C21H25ClO8
MW: 440.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight440.9
XLogP30.9
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Exact Mass440.1237954
Monoisotopic Mass440.1237954
Topological Polar Surface Area129 Ų
Heavy Atom Count30
Formal Charge0
Complexity545
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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