Axitinib sulfoxide , CAS No.1347304-18-0

CAS: 1347304-18-0 Cat. No.: A1260088 EC Number: 886-850-0 PubChem CID: 86278350

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Shipped In

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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=CC=CC=C1S(=O)C2=CC3=C(C=C2)C(=NN3)C=CC4=CC=CC=N4
• IUPAC Name: N-methyl-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfinyl]benzamide
• InChIKey: MAHSNFBPPYMWFB-FMIVXFBMSA-N
• INCHI: 1S/C22H18N4O2S/c1-23-22(27)18-7-2-3-8-21(18)29(28)16-10-11-17-19(25-26-20(17)14-16)12-9-15-6-4-5-13-24-15/h2-14H,1H3,(H,23,27)(H,25,26)/b12-9+
• Isomeric SMILES: CNC(=O)C1=CC=CC=C1S(=O)C2=CC3=C(C=C2)C(=NN3)/C=C/C4=CC=CC=N4
• Alternate CAS: 1347304-18-0
• PubChem CID: 86278350

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Sulfanylbenzoic acids and derivatives
          • Level6 O-sulfanylbenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Sulfanylbenzoic acids and derivatives
• Direct Parent: O-sulfanylbenzoic acids and derivatives
• Alternative Parents: Phenyl sulfoxides Indazoles Benzamides Benzoyl derivatives Pyridines and derivatives Pyrazoles Heteroaromatic compounds Sulfoxides Secondary carboxylic acid amides Sulfinyl compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: O-sulfanylbenzoic acid or derivatives - Phenyl sulfoxide - Benzamide - Benzopyrazole - Indazole - Benzoyl - Pyridine - Azole - Heteroaromatic compound - Pyrazole - Carboxamide group - Sulfoxide - Secondary carboxylic acid amide - Azacycle - Carboxylic acid derivative - Organoheterocyclic compound - Sulfinyl compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as o-sulfanylbenzoic acids and derivatives. These are benzoic acids (or derivatives) which bear a sulfanyl group (R-SH) attached to the benzene ring at positions 1 and 2, respectively.
• 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

• Molecular Weight: 402.500 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 402.115 Da
• Monoisotopic Mass: 402.115 Da
• Topological Polar Surface Area: 107.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 628.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1