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Imrecoxib Metabolite (M2)

CAT: 1459-CS-AP-00025Size: 1 EachDry Ice: NoHazardous: No
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CAT#:1459-CS-AP-00025Size:1 Each
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Imrecoxib Metabolite (M2) is listed under Metabolite and is intended for analytical research, quality control and pharmaceutical reference standard applications. It is associated with Imrecoxib. The product is supplied by Clearsynth under CAT No. CS-AP-00025. 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
896729-08-1
Synonyms
Imrecoxib Metabolite (M2)
Molecular Formula
C 21 H 21 NO 5 S
Molecular Weight
399.46
Additionnal Information
Imrecoxib Metabolite (M2) is supplied with detailed characterization data compliant with regulatory guideline. Imrecoxib Metabolite (M2) 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 Imrecoxib.
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

4'-Aarboxylic acid imrecoxib
CAS Number896729-08-1
PubChem CID25261943
IUPAC Name4-[3-(4-methylsulfonylphenyl)-5-oxo-1-propyl-2H-pyrrol-4-yl]benzoic acid
Molecular FormulaC21H21NO5S
Molecular Weight399.5
XLogP2.3
Topological Polar Surface Area100
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Heavy Atom Count28
Formal Charge0
Complexity735
SMILES
CCCN1CC(=C(C1=O)C2=CC=C(C=C2)C(=O)O)C3=CC=C(C=C3)S(=O)(=O)C
InChI
InChI=1S/C21H21NO5S/c1-3-12-22-13-18(14-8-10-17(11-9-14)28(2,26)27)19(20(22)23)15-4-6-16(7-5-15)21(24)25/h4-11H,3,12-13H2,1-2H3,(H,24,25)
InChIKey
UOLUFPJCRSHVKK-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4'-Aarboxylic acid imrecoxib
CAS: 896729-08-1
CID: 25261943
Formula: C21H21NO5S
MW: 399.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight399.5
XLogP32.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Exact Mass399.11404394
Monoisotopic Mass399.11404394
Topological Polar Surface Area100 Ų
Heavy Atom Count28
Formal Charge0
Complexity735
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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