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Oxo Dapagliflozin

CAT: 1134-ESS0570-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1134-ESS0570-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2169998-23-4
Synonyms
Dapagliflozin Keto Impurity; (2-Chloro-5- ((2S,3R,4R,5S,6R) -3,4,5-trihydroxy-6- (hydroxymethyl) tetrahydro-2H-pyran-2-yl) phenyl) (4-ethoxyphenyl) methanone
UDF Signal Word
Warning
Hazard Statement
Not dangerous goods.
Applications
Metabolite of Dapagliflozin
Molecular Formula
C21H23ClO7
Molecular Weight
422.86
Packaging Group
Not Available. Not dangerous goods.
Shipping Conditions
Room temerature
Storage Conditions
Store at 0-5ºC
Hazardous Class
Not dangerous goods.

Chemical Information

Dapagliflozin Keto Impurity
CAS Number2169998-23-4
PubChem CID125318361
IUPAC Name[2-chloro-5-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-(4-ethoxyphenyl)methanone
Molecular FormulaC21H23ClO7
Molecular Weight422.9
XLogP1.8
Topological Polar Surface Area116
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Heavy Atom Count29
Formal Charge0
Complexity539
SMILES
CCOC1=CC=C(C=C1)C(=O)C2=C(C=CC(=C2)[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)Cl
InChI
InChI=1S/C21H23ClO7/c1-2-28-13-6-3-11(4-7-13)17(24)14-9-12(5-8-15(14)22)21-20(27)19(26)18(25)16(10-23)29-21/h3-9,16,18-21,23,25-27H,2,10H2,1H3/t16-,18+,19+,20-,21+/m1/s1
InChIKey
YPBPJGIQJRTYNA-RQSWOZRGSA-N
Chemical Structure
2D Structure
2D structure of Dapagliflozin Keto Impurity
CAS: 2169998-23-4
CID: 125318361
Formula: C21H23ClO7
MW: 422.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight422.9
XLogP31.8
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Exact Mass422.1132308
Monoisotopic Mass422.1132308
Topological Polar Surface Area116 Ų
Heavy Atom Count29
Formal Charge0
Complexity539
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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