Flosequinan , CAS No.76568-02-0

CAS: 76568-02-0 Cat. No.: F1367913 Molecular Weight: 239.27 PubChem CID: 4474062

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: CN1C=C(C(=O)C2=C1C=C(C=C2)F)S(=O)C
• IUPAC Name: 7-fluoro-1-methyl-3-methylsulfinylquinolin-4-one
• InChIKey: UYGONJYYUKVHDD-UHFFFAOYSA-N
• INCHI: 1S/C11H10FNO2S/c1-13-6-10(16(2)15)11(14)8-4-3-7(12)5-9(8)13/h3-6H,1-2H3
• Isomeric SMILES: CN1C=C(C(=O)C2=C1C=C(C=C2)F)S(=O)C
• PubChem CID: 4474062
• Molecular Weight: 239.27

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Quinolines and derivatives
      • Subclass Quinolones and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Quinolones and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydroquinolones
• Alternative Parents: Haloquinolines Hydroquinolines Aryl fluorides Benzenoids Pyridines and derivatives Vinylogous amides Heteroaromatic compounds Sulfoxides Azacyclic compounds Sulfinyl compounds Organofluorides Organic oxides Organopnictogen compounds Hydrocarbon derivatives Organonitrogen compounds Organooxygen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Haloquinoline - Dihydroquinolone - Dihydroquinoline - Aryl fluoride - Aryl halide - Pyridine - Benzenoid - Heteroaromatic compound - Vinylogous amide - Sulfoxide - Sulfinyl compound - Azacycle - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as hydroquinolones. These are compounds containing a hydrogenated quinoline bearing a ketone group.
• 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: 239.270 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 239.042 Da
• Monoisotopic Mass: 239.042 Da
• Topological Polar Surface Area: 56.600 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 369.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1