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Dapagliflozin impurity 1mg

CAT: 0628-A19103-1Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0628-A19103-1Size:1 mg
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CAS Number
960404-86-8

Chemical Information

1-C-(4-Chloro-3-((4-ethoxyphenyl)methyl)phenyl)-I+--D-glucopyranose
CAS Number960404-86-8
PubChem CID59648701
IUPAC Name(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
Molecular FormulaC21H25ClO7
Molecular Weight424.9
XLogP1.6
Topological Polar Surface Area120
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Heavy Atom Count29
Formal Charge0
Complexity515
SMILES
CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)[C@]3([C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)Cl
InChI
InChI=1S/C21H25ClO7/c1-2-28-15-6-3-12(4-7-15)9-13-10-14(5-8-16(13)22)21(27)20(26)19(25)18(24)17(11-23)29-21/h3-8,10,17-20,23-27H,2,9,11H2,1H3/t17-,18-,19+,20-,21+/m1/s1
InChIKey
KYDGWGYAUCJZDV-ADAARDCZSA-N
Chemical Structure
2D Structure
2D structure of 1-C-(4-Chloro-3-((4-ethoxyphenyl)methyl)phenyl)-I+--D-glucopyranose
CAS: 960404-86-8
CID: 59648701
Formula: C21H25ClO7
MW: 424.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight424.9
XLogP31.6
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Exact Mass424.1288808
Monoisotopic Mass424.1288808
Topological Polar Surface Area120 Ų
Heavy Atom Count29
Formal Charge0
Complexity515
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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