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5-Hydroxy Rosiglitazone-d4

CAT: 0572-TRC-H953442-1MGSize: 1 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-H953442-1MGSize:1 mg
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CAS Number
1246817-46-8
Synonyms
5-[[4-[2-[(5-Hydroxy-2-pyridinyl)methylamino]ethoxy-d4]phenylmethyl]-2,4-thiazolidinedione;
Hazard Statement
Causes serious eye irritation
Purity
>95% (HPLC)
Smiles
O=C(NC(S1)=O)C1CC(C=C2)=CC=C2OC([2H])([2H])C([2H])([2H])N(C)C3=NC=C(O)C=C3
Molecular Formula
C18H15D4N3O4S
Molecular Weight
377.45
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

5-Hydroxy Rosiglitazone-d4
CAS Number1246817-46-8
PubChem CID71749334
IUPAC Name5-[[4-[1,1,2,2-tetradeuterio-2-[(5-hydroxy-2-pyridinyl)-methylamino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
Molecular FormulaC18H19N3O4S
Molecular Weight377.5
XLogP2.8
Topological Polar Surface Area117
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Heavy Atom Count26
Formal Charge0
Complexity499
SMILES
[2H]C([2H])(C([2H])([2H])OC1=CC=C(C=C1)CC2C(=O)NC(=O)S2)N(C)C3=NC=C(C=C3)O
InChI
InChI=1S/C18H19N3O4S/c1-21(16-7-4-13(22)11-19-16)8-9-25-14-5-2-12(3-6-14)10-15-17(23)20-18(24)26-15/h2-7,11,15,22H,8-10H2,1H3,(H,20,23,24)/i8D2,9D2
InChIKey
AGQGGZNSVNKGDU-LZMSFWOYSA-N
Chemical Structure
2D Structure
2D structure of 5-Hydroxy Rosiglitazone-d4
CAS: 1246817-46-8
CID: 71749334
Formula: C18H19N3O4S
MW: 377.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight377.5
XLogP32.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Exact Mass377.13473425
Monoisotopic Mass377.13473425
Topological Polar Surface Area117 Ų
Heavy Atom Count26
Formal Charge0
Complexity499
Isotope Atom Count4
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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