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galacto-Dapagliflozin

CAT: 0607-C5221-1Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0607-C5221-1Size:1 mg
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Description
potent inhibitor of human SGLT2
CAS Number
1408245-02-2
Product Name Alternative
(1S)-1,5-anhydro-1-C-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-D-galactitol
Field of Research
Metabolism SGLT
Purity
≥ 95.00%
Form
A crystalline solid
Solubility
≤30mg/ml in DMSO;50mg/ml in dimethyl formamide
Smiles
ClC(C=CC([C@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO)O1)=C2)=C2CC3=CC=C(OCC)C=C3
Molecular Formula
C21H25ClO6
Molecular Weight
408.9
Shipping Conditions
Blue ice
Storage Conditions
Store at -20°C.

Chemical Information

galacto-Dapagliflozin
CAS Number1408245-02-2
PubChem CID124583070
IUPAC Name(2S,3R,4R,5R,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
Molecular FormulaC21H25ClO6
Molecular Weight408.9
XLogP2.3
Topological Polar Surface Area99.4
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Heavy Atom Count28
Formal Charge0
Complexity472
SMILES
CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)Cl
InChI
InChI=1S/C21H25ClO6/c1-2-27-15-6-3-12(4-7-15)9-14-10-13(5-8-16(14)22)21-20(26)19(25)18(24)17(11-23)28-21/h3-8,10,17-21,23-26H,2,9,11H2,1H3/t17-,18+,19+,20-,21+/m1/s1
InChIKey
JVHXJTBJCFBINQ-IFLJBQAJSA-N
Chemical Structure
2D Structure
2D structure of galacto-Dapagliflozin
CAS: 1408245-02-2
CID: 124583070
Formula: C21H25ClO6
MW: 408.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight408.9
XLogP32.3
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Exact Mass408.1339662
Monoisotopic Mass408.1339662
Topological Polar Surface Area99.4 Ų
Heavy Atom Count28
Formal Charge0
Complexity472
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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