5,7-difluoro-3-methoxyquinolin-2(1H)-one - ≥95% , CAS No.1150618-28-2

CAS: 1150618-28-2 Cat. No.: D1253490 Molecular Weight: 211.16

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC1=CC2=C(C=C(C=C2F)F)NC1=O
• IUPAC Name: 5,7-difluoro-3-methoxy-1H-quinolin-2-one
• InChIKey: FBLJYOIUPXXQAI-UHFFFAOYSA-N
• INCHI: 1S/C10H7F2NO2/c1-15-9-4-6-7(12)2-5(11)3-8(6)13-10(9)14/h2-4H,1H3,(H,13,14)
• Molecular Weight: 211.16

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 Pyridinones Alkyl aryl ethers Benzenoids Aryl fluorides Heteroaromatic compounds Lactams Azacyclic compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Haloquinoline - Dihydroquinolone - Dihydroquinoline - Alkyl aryl ether - Pyridinone - Aryl fluoride - Aryl halide - Pyridine - Benzenoid - Heteroaromatic compound - Lactam - Ether - Azacycle - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen 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: 211.160 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 211.044 Da
• Monoisotopic Mass: 211.044 Da
• Topological Polar Surface Area: 38.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 306.000
• 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