4-{[(2-fluorophenyl)amino]methyl}-6-hydroxy-7-methyl-2H-chromen-2-one , CAS No.859108-08-0

CAS: 859108-08-0 Cat. No.: F999927 Peso molecular: 299.300

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1=CC2=C(C=C1O)C(=CC(=O)O2)CNC3=CC=CC=C3F
• IUPAC Name: 4-[(2-fluoroanilino)methyl]-6-hydroxy-7-methylchromen-2-one
• InChIKey: JMDVYMMNBDRTBP-UHFFFAOYSA-N
• INCHI: 1S/C17H14FNO3/c1-10-6-16-12(8-15(10)20)11(7-17(21)22-16)9-19-14-5-3-2-4-13(14)18/h2-8,19-20H,9H2,1H3
• Peso molecular: 299.300

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Clase Coumarins and derivatives
      • Subclass Hydroxycoumarins

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: Coumarins and derivatives
• Subclass: Hydroxycoumarins
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydroxycoumarins
• Alternative Parents: 1-benzopyrans Phenylalkylamines Aniline and substituted anilines Secondary alkylarylamines Pyranones and derivatives 1-hydroxy-2-unsubstituted benzenoids Fluorobenzenes Aryl fluorides Heteroaromatic compounds Lactones Oxacyclic compounds Organic oxides Organofluorides Organooxygen compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Hydroxycoumarin - Benzopyran - 1-benzopyran - Aniline or substituted anilines - Phenylalkylamine - Fluorobenzene - Halobenzene - 1-hydroxy-2-unsubstituted benzenoid - Pyranone - Secondary aliphatic/aromatic amine - Aralkylamine - Benzenoid - Monocyclic benzene moiety - Pyran - Aryl halide - Aryl fluoride - Heteroaromatic compound - Lactone - Organoheterocyclic compound - Secondary amine - Oxacycle - Hydrocarbon derivative - Organohalogen compound - Organofluoride - Organonitrogen compound - Amine - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Organooxygen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to the coumarin skeleton.
• 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

Propiedades químicas y físicas

• Peso molecular: 299.300 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 299.096 Da
• Monoisotopic Mass: 299.096 Da
• Topological Polar Surface Area: 58.600 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 453.000
• 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