Sorafenib N-Oxide , CAS No.583840-03-3

CAS: 583840-03-3 Cat. No.: S1039097 Molecular Weight: 480.82 PubChem CID: 9826472

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

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.

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)[O-]
• IUPAC Name: 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methyl-1-oxidopyridin-1-ium-2-carboxamide
• InChIKey: BQAZCCVUZDIZDC-UHFFFAOYSA-N
• INCHI: 1S/C21H16ClF3N4O4/c1-26-19(30)18-11-15(8-9-29(18)32)33-14-5-2-12(3-6-14)27-20(31)28-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,27,28,31)
• 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)[O-]
• PubChem CID: 9826472
• Molecular Weight: 480.82

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 Aryl chlorides Pyridinium derivatives Heteroaromatic compounds Secondary carboxylic acid amides Ureas Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Organochlorides Organic zwitterions Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diaryl ether - N-phenylurea - Trifluoromethylbenzene - Pyridine carboxylic acid or derivatives - 2-heteroaryl carboxamide - Phenoxy compound - Phenol ether - Chlorobenzene - Halobenzene - Benzenoid - Pyridinium - Pyridine - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Heteroaromatic compound - Urea - Secondary carboxylic acid amide - Carboxamide group - Carbonic acid derivative - Organoheterocyclic compound - Azacycle - Carboxylic acid derivative - Organic zwitterion - Organopnictogen compound - Alkyl halide - Organic nitrogen compound - Alkyl fluoride - Organohalogen compound - Organochloride - Carbonyl group - Organofluoride - Organonitrogen compound - Organic oxide - Hydrocarbon derivative - 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

• Refractive Index: n20D1.60 (Predicted)
• Boil Point(°C): 591.66° C at 760 mmHg (Predicted)
• Melt Point(°C): 220-222° C
• Molecular Weight: 480.800 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 480.081 Da
• Monoisotopic Mass: 480.081 Da
• Topological Polar Surface Area: 105.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 678.000
• 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