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5-Hydroxy Rosiglitazone Sulfate

CAT: 0572-TRC-H953450-1MGSize: 1 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-H953450-1MGSize:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
288853-63-4
Hazard Statement
Not a hazardous substance according to GHS.
Smiles
CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c3ccc(OS(=O)(=O)O)cn3
Molecular Formula
C18 H19 N3 O7 S2
Molecular Weight
453.49
InChI
InChI=1S/C18H19N3O7S2/c1-21(16-7-6-14(11-19-16)28-30(24,25)26)8-9-27-13-4-2-12(3-5-13)10-15-17(22)20-18(23)29-15/h2-7,11,15H,8-10H2,1H3,(H,20,22,23)(H,24,25,26)
Additionnal Information
IUPAC name: [6-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl-methylamino]pyridin-3-yl] hydrogen sulfate
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

5-Hydroxy Rosiglitazone Sulfate
CAS Number288853-63-4
PubChem CID9846723
IUPAC Name[6-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl-methylamino]-3-pyridinyl] hydrogen sulfate
Molecular FormulaC18H19N3O7S2
Molecular Weight453.5
XLogP2.2
Topological Polar Surface Area169
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count9
Heavy Atom Count30
Formal Charge0
Complexity707
SMILES
CN(CCOC1=CC=C(C=C1)CC2C(=O)NC(=O)S2)C3=NC=C(C=C3)OS(=O)(=O)O
InChI
InChI=1S/C18H19N3O7S2/c1-21(16-7-6-14(11-19-16)28-30(24,25)26)8-9-27-13-4-2-12(3-5-13)10-15-17(22)20-18(23)29-15/h2-7,11,15H,8-10H2,1H3,(H,20,22,23)(H,24,25,26)
InChIKey
WAGUBJKZLRLKGR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 5-Hydroxy Rosiglitazone Sulfate
CAS: 288853-63-4
CID: 9846723
Formula: C18H19N3O7S2
MW: 453.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight453.5
XLogP32.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count9
Exact Mass453.06644230
Monoisotopic Mass453.06644230
Topological Polar Surface Area169 Ų
Heavy Atom Count30
Formal Charge0
Complexity707
Isotope Atom Count0
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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