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Dapagliflozin Impurity 144

CAT: 1299-RM-D160844-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-D160844-01Size:10 mg
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CAS Number
1528636-07-8
Synonyms
(2R,3R,4S,5S,6R) -2- (4-chloro-3- (4-ethoxybenzyl) phenyl) -6- (hydroxymethyl) -2-methoxytetrahydro-2H-pyran-3,4,5-triol
Molecular Formula
C22H27ClO7
Molecular Weight
438.9
Target Alternative Name
Dapagliflozin
Product Name Synonym
(2R,3R,4S,5S,6R) -2- (4-chloro-3- (4-ethoxybenzyl) phenyl) -6- (hydroxymethyl) -2-methoxytetrahydro-2H-pyran-3,4,5-triol

Chemical Information

Methyl 1-C-[4-Chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-beta-D-glucopyranoside
CAS Number1528636-07-8
PubChem CID124407862
IUPAC Name(2R,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
Molecular FormulaC22H27ClO7
Molecular Weight438.9
XLogP2.1
Topological Polar Surface Area109
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Heavy Atom Count30
Formal Charge0
Complexity530
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)OC)Cl
InChI
InChI=1S/C22H27ClO7/c1-3-29-16-7-4-13(5-8-16)10-14-11-15(6-9-17(14)23)22(28-2)21(27)20(26)19(25)18(12-24)30-22/h4-9,11,18-21,24-27H,3,10,12H2,1-2H3/t18-,19-,20+,21-,22-/m1/s1
InChIKey
GKTWLVVOULBRDU-QMCAAQAGSA-N
Chemical Structure
2D Structure
2D structure of Methyl 1-C-[4-Chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-beta-D-glucopyranoside
CAS: 1528636-07-8
CID: 124407862
Formula: C22H27ClO7
MW: 438.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight438.9
XLogP32.1
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Exact Mass438.1445309
Monoisotopic Mass438.1445309
Topological Polar Surface Area109 Ų
Heavy Atom Count30
Formal Charge0
Complexity530
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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