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Regorafénib N-oxyde (M2) - 98%, high purity , CAS No.835621-11-9

COA

Grade & Purity:

≥98%

Cas Number: 835621-11-9
PubChem CID: 53491674

In stock

Item Number

R657031

Grouped product items
SKU	Size	Availability	Price
R657031-1mg	1mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$52.90
R657031-5mg	5mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$110.90
R657031-10mg	10mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$180.90

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Basic Description

Synonyms	Regorafenib N-Oxide(M2) \| SCHEMBL15114776 \| Regorafenib (Pyridine)-N-oxide \| 2-Pyridinecarboxamide, 4-(4-((((4-chloro-3-(trifluoromethyl)phenyl)amino)carbonyl)amino)-3-fluorophenoxy)-N-methyl-, 1-oxide \| nib N-oxyde (M2) \| 4-[4-[[4-chloro-3-(trifluorometh
Specifications & Purity	≥98%
Storage Temp	Store at -20°C
Shipped In	Ice chest + Ice pads This product requires cold chain shipping. Ground and other economy services are not available.
Product Description	Regorafénib N-oxyde M2 is an active metabolite of Regorafenib. Regorafenib is a multi-target inhibitor for VEGFR1/2/3, PDGFRβ , Kit, RET and Raf-1 with IC 50 s of 13/4.2/46, 22, 7, 1.5 and 2.5 nM, respectively. Form:Solid

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organic oxygen compounds
  - Class Organooxygen compounds
    - Subclass Ethers

Kingdom	Organic compounds
Superclass	Organic oxygen compounds
Class	Organooxygen compounds
Subclass	Ethers
Intermediate Tree Nodes	Not available
Direct Parent	Diarylethers
Alternative Parents	Trifluoromethylbenzenes N-phenylureas Pyridinecarboxylic acids and derivatives 2-heteroaryl carboxamides Phenol ethers Phenoxy compounds Chlorobenzenes Fluorobenzenes Pyridinium derivatives Aryl chlorides Aryl fluorides Heteroaromatic compounds Ureas Secondary carboxylic acid amides Azacyclic compounds Hydrocarbon derivatives Organic salts Alkyl fluorides Organic zwitterions Carbonyl compounds Organonitrogen compounds Organochlorides Organofluorides Organopnictogen compounds Organic oxides
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Diaryl ether - N-phenylurea - Trifluoromethylbenzene - Pyridine carboxylic acid or derivatives - 2-heteroaryl carboxamide - Phenoxy compound - Phenol ether - Halobenzene - Fluorobenzene - Chlorobenzene - Aryl chloride - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Pyridinium - Pyridine - Heteroaromatic compound - Urea - Secondary carboxylic acid amide - Carboxamide group - Azacycle - Carboxylic acid derivative - Organoheterocyclic compound - Organonitrogen compound - Organic zwitterion - Organic salt - Alkyl halide - Alkyl fluoride - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Organofluoride - Organohalogen compound - Organochloride - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups.
External Descriptors	Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

Names and Identifiers

IUPAC Name	4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-N-methyl-1-oxidopyridin-1-ium-2-carboxamide
INCHI	InChI=1S/C21H15ClF4N4O4/c1-27-19(31)18-10-13(6-7-30(18)33)34-12-3-5-17(16(23)9-12)29-20(32)28-11-2-4-15(22)14(8-11)21(24,25)26/h2-10H,1H3,(H,27,31)(H2,28,29,32)
InChIKey	NUCXNEKIESREQY-UHFFFAOYSA-N
Smiles	CNC(=O)C1=[N+](C=CC(=C1)OC2=CC(=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F)F)[O-]
Isomeric SMILES	CNC(=O)C1=[N+](C=CC(=C1)OC2=CC(=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F)F)[O-]
Alternate CAS	835621-11-9
PubChem CID	53491674

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Solubility	DMSO : 50 mg/mL (100.24 mM; Need ultrasonic)
Molecular Weight	498.800 g/mol
XLogP3	3.700
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	5
Exact Mass	498.072 Da
Monoisotopic Mass	498.072 Da
Topological Polar Surface Area	105.000 Å²
Heavy Atom Count	34
Formal Charge	0
Complexity	719.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1

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