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Empagliflozin-d4

CAT: 0804-HY-15409S-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-15409S-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Empagliflozin-d4 is deuterium labeled Empagliflozin. Empagliflozin (BI 107730 is a selective sodium glucose cotransporter-2 (SGLT-2) inhibitor with an IC50 of 3.1 nM for human SGLT-2[1].
CAS Number
2749293-95-4
Product Name Alternative
BI 10773-d4
UNSPSC
12352005
Target
SGLT
Type
Isotope-Labeled Compounds
Related Pathways
Membrane Transporter/Ion Channel
Applications
Metabolism-sugar/lipid metabolism
Field of Research
Metabolic Disease
Purity
98.40
Solubility
10 mM in DMSO|DMSO : 50mg/mL (ultrasonic)
Smiles
ClC(C=CC([C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)=C2)=C2CC3=C(C([2H])=C(C([2H])=C3[2H])O[C@H]4CCOC4)[2H]
Molecular Formula
C23H23D4ClO7
Molecular Weight
454.93
References & Citations
[1]Russak EM, et al. Impact of Deuterium Substitution on the Pharmacokinetics of Pharmaceuticals. Ann Pharmacother. 2019;53 (2) :211-216.|[2]Cheng ST, et al. The Effects of Empagliflozin, an SGLT2 Inhibitor, on Pancreatic β-Cell Mass and Glucose Homeostasis in Type 1 Diabetes. PLoS One. 2016 Jan 25;11 (1) :e0147391.|[3]Grempler R, et al. Empagliflozin, a novel selective sodium glucose cotransporter-2 (SGLT-2) inhibitor: characterisation and comparison with other SGLT-2 inhibitors. Diabetes Obes Metab. 2012 Jan;14 (1) :83-90.|[4]Nikole J.ByrneBSc, et al. Empagliflozin Prevents Worsening of Cardiac Function in an Experimental Model of Pressure Overload-Induced Heart Failure. JACC Basic Transl Sci. 2017 Aug;2 (4) :347-354.|[5]Sakaeda T, et al. Susceptibility to serious skin and subcutaneous tissue disorders and skin tissue distribution of sodium-dependent glucose co-transporter type 2 (SGLT2) inhibitors. Int J Med Sci. 2018 Jun 13;15 (9) :937-943.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Isotope-Labeled Compounds
Clinical Information
No Development Reported
Isoform
SGLT2

Chemical Information

Empagliflozin-d4
CAS Number2749293-95-4
PubChem CID121215540
IUPAC Name(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[2,3,5,6-tetradeuterio-4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
Molecular FormulaC23H27ClO7
Molecular Weight454.9
XLogP2
Topological Polar Surface Area109
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Heavy Atom Count31
Formal Charge0
Complexity558
SMILES
[2H]C1=C(C(=C(C(=C1CC2=C(C=CC(=C2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)Cl)[2H])[2H])O[C@H]4CCOC4)[2H]
InChI
InChI=1S/C23H27ClO7/c24-18-6-3-14(23-22(28)21(27)20(26)19(11-25)31-23)10-15(18)9-13-1-4-16(5-2-13)30-17-7-8-29-12-17/h1-6,10,17,19-23,25-28H,7-9,11-12H2/t17-,19+,20+,21-,22+,23-/m0/s1/i1D,2D,4D,5D
InChIKey
OBWASQILIWPZMG-CPTKLOLCSA-N
Chemical Structure
2D Structure
2D structure of Empagliflozin-d4
CAS: 2749293-95-4
CID: 121215540
Formula: C23H27ClO7
MW: 454.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight454.9
XLogP32
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Exact Mass454.1696379
Monoisotopic Mass454.1696379
Topological Polar Surface Area109 Ų
Heavy Atom Count31
Formal Charge0
Complexity558
Isotope Atom Count4
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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