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Opicapone sulfate metabolite

CAT: 1459-CS-ED-42144Size: 1 EachDry Ice: NoHazardous: No
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CAT#:1459-CS-ED-42144Size:1 Each
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Description
Opicapone sulfate metabolite is listed under Metabolite and is intended for analytical research, quality control and pharmaceutical reference standard applications. It is associated with Opicapone. The product is supplied by Clearsynth under CAT No. CS-ED-42144. Clearsynth provides this compound for research and analytical use, with product information including CAS number, molecular formula, molecular weight and product enquiry details.
Overview
Useful research chemical for a range of applications.
CAS Number
1428009-72-6
Synonyms
Opicapone sulfate metabolite
Molecular Formula
C 15 H 10 Cl 2 N 4 O 9 S
Molecular Weight
493.23
Additionnal Information
Opicapone sulfate metabolite is supplied with detailed characterization data compliant with regulatory guideline. Opicapone sulfate metabolite can be used for analytical method development, method validation (AMV), Quality Control (QC) application for Abbreviated New Drug Application (ANDA), or during commercial production of Opicapone.
Storage Conditions
Refer MSDS for complete information.
Applications Notes
Useful research chemical for a range of applications.
HSN Code
38229010
Hazard Compound
Refer MSDS for complete information.

Chemical Information

Opicapone sulfate metabolite
CAS Number1428009-72-6
PubChem CID157010655
IUPAC Name[5-[3-(2,5-dichloro-4,6-dimethyl-1-oxidopyridin-1-ium-3-yl)-1,2,4-oxadiazol-5-yl]-2-hydroxy-3-nitrophenyl] hydrogen sulfate
Molecular FormulaC15H10Cl2N4O9S
Molecular Weight493.2
XLogP2.8
Topological Polar Surface Area202
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count11
Rotatable Bond Count4
Heavy Atom Count31
Formal Charge0
Complexity769
SMILES
CC1=C(C(=[N+](C(=C1Cl)C)[O-])Cl)C2=NOC(=N2)C3=CC(=C(C(=C3)OS(=O)(=O)O)O)[N+](=O)[O-]
InChI
InChI=1S/C15H10Cl2N4O9S/c1-5-10(13(17)20(23)6(2)11(5)16)14-18-15(29-19-14)7-3-8(21(24)25)12(22)9(4-7)30-31(26,27)28/h3-4,22H,1-2H3,(H,26,27,28)
InChIKey
AMFNGRLQRNCIRR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Opicapone sulfate metabolite
CAS: 1428009-72-6
CID: 157010655
Formula: C15H10Cl2N4O9S
MW: 493.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight493.2
XLogP32.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count11
Rotatable Bond Count4
Exact Mass491.9545545
Monoisotopic Mass491.9545545
Topological Polar Surface Area202 Ų
Heavy Atom Count31
Formal Charge0
Complexity769
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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