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

CAS: 835621-11-9 Cat. No.: R657031 PubChem CID: 53491674

GRADE & PURITY ≥98%

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

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

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

Specifications

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

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical 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-]
• IUPAC Name: 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-N-methyl-1-oxidopyridin-1-ium-2-carboxamide
• InChIKey: NUCXNEKIESREQY-UHFFFAOYSA-N
• 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)
• 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

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

Data sources

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

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 Ų
• 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