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Empagliflozin Impurity 275

CAT: 1299-RM-E131875-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-E131875-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1370337-72-6
Synonyms
(2S,3R,4R,5S,6R) -2- (4-chloro-3- (3- (((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- (3- (((S) -tetrahydrofuran-3-yl) oxy) benzyl) phenyl) -6- (hydroxymethyl) tetrahydro-2H-pyran-3,4,5-triol

Chemical Information

(2S,3R,4R,5S,6R)-2-(4-chloro-3-(3-(((S)-tetrahydrofuran-3-yl)oxy)benzyl)phenyl)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
CAS Number1370337-72-6
PubChem CID56960738
IUPAC Name(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[3-[(3S)-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(=C2)CC3=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/c24-18-5-4-14(23-22(28)21(27)20(26)19(11-25)31-23)10-15(18)8-13-2-1-3-16(9-13)30-17-6-7-29-12-17/h1-5,9-10,17,19-23,25-28H,6-8,11-12H2/t17-,19+,20+,21-,22+,23-/m0/s1
InChIKey
NKDPLIGFZOFLOZ-QZMOQZSNSA-N
Chemical Structure
2D Structure
2D structure of (2S,3R,4R,5S,6R)-2-(4-chloro-3-(3-(((S)-tetrahydrofuran-3-yl)oxy)benzyl)phenyl)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
CAS: 1370337-72-6
CID: 56960738
Formula: C23H27ClO7
MW: 450.9
Interactive 3D Structure
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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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