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Dapagliflozin impurity A

CAT: 0804-HY-400785-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-400785-01Size:5 mg
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Description
Dapagliflozin impurity A (Compound A) is a dapagliflozin peroxide, a genotoxic impurity, can cause damage to human genetic material at very low concentrations, leading to genetic mutations and possibly tumorigenesis[1].
CAS Number
2452300-94-4
UNSPSC
12352005
Target
Drug Derivative
Type
Reference compound
Related Pathways
Others
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/dapagliflozin-impurity-a.html
Solubility
10 mM in DMSO
Smiles
O[C@H]1[C@H](C2=CC(C(C3=CC=C(C=C3)OCC)OO)=C(C=C2)Cl)O[C@@H]([C@H]([C@@H]1O)O)CO
Molecular Formula
C21H25ClO8
Molecular Weight
440.87
References & Citations
[1]Cao Jing, et al. Preparation of dapagliflozin peroxide. China, CN116410163 A. 2023-07-11.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Dapagliflozin impurity A
CAS Number2452300-94-4
PubChem CID150965674
IUPAC Name(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)-hydroperoxymethyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
Molecular FormulaC21H25ClO8
Molecular Weight440.9
XLogP1.3
Topological Polar Surface Area129
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Heavy Atom Count30
Formal Charge0
Complexity517
SMILES
CCOC1=CC=C(C=C1)C(C2=C(C=CC(=C2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)Cl)OO
InChI
InChI=1S/C21H25ClO8/c1-2-28-13-6-3-11(4-7-13)20(30-27)14-9-12(5-8-15(14)22)21-19(26)18(25)17(24)16(10-23)29-21/h3-9,16-21,23-27H,2,10H2,1H3/t16-,17-,18+,19-,20?,21+/m1/s1
InChIKey
LNALRIDFLCYCGX-XYKZKTJVSA-N
Chemical Structure
2D Structure
2D structure of Dapagliflozin impurity A
CAS: 2452300-94-4
CID: 150965674
Formula: C21H25ClO8
MW: 440.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight440.9
XLogP31.3
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Exact Mass440.1237954
Monoisotopic Mass440.1237954
Topological Polar Surface Area129 Ų
Heavy Atom Count30
Formal Charge0
Complexity517
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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