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Empagliflozin Impurity 128

CAT: 1299-RM-E131728-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-E131728-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1620758-25-9
Synonyms
(2S,3R,4R,5R) -2- (4-chloro-3- (4- (((S) -tetrahydrofuran-3-yl) oxy) benzyl) phenyl) -5- ((R) -1,2-dihydroxyethyl) -2-methoxytetrahydrofuran-3,4-diol
Molecular Formula
C24H29ClO8
Molecular Weight
480.94
Target Alternative Name
Empagliflozin
Product Name Synonym
(2S,3R,4R,5R) -2- (4-chloro-3- (4- (((S) -tetrahydrofuran-3-yl) oxy) benzyl) phenyl) -5- ((R) -1,2-dihydroxyethyl) -2-methoxytetrahydrofuran-3,4-diol

Chemical Information

1,4-Anhydro-1,5-dihydroxy-1-methoxyempagliflozin
CAS Number1620758-25-9
PubChem CID152661697
IUPAC Name(2S,3R,4R,5R)-2-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-5-[(1R)-1,2-dihydroxyethyl]-2-methoxyoxolane-3,4-diol
Molecular FormulaC24H29ClO8
Molecular Weight480.9
XLogP1.8
Topological Polar Surface Area118
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count8
Heavy Atom Count33
Formal Charge0
Complexity617
SMILES
CO[C@@]1([C@@H]([C@H]([C@H](O1)[C@@H](CO)O)O)O)C2=CC(=C(C=C2)Cl)CC3=CC=C(C=C3)O[C@H]4CCOC4
InChI
InChI=1S/C24H29ClO8/c1-30-24(23(29)21(28)22(33-24)20(27)12-26)16-4-7-19(25)15(11-16)10-14-2-5-17(6-3-14)32-18-8-9-31-13-18/h2-7,11,18,20-23,26-29H,8-10,12-13H2,1H3/t18-,20+,21-,22+,23+,24-/m0/s1
InChIKey
ZJRLGWRPFAZJAK-JYIHBKFCSA-N
Chemical Structure
2D Structure
2D structure of 1,4-Anhydro-1,5-dihydroxy-1-methoxyempagliflozin
CAS: 1620758-25-9
CID: 152661697
Formula: C24H29ClO8
MW: 480.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight480.9
XLogP31.8
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count8
Exact Mass480.1550956
Monoisotopic Mass480.1550956
Topological Polar Surface Area118 Ų
Heavy Atom Count33
Formal Charge0
Complexity617
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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