3-(6-fluoro-4-oxoquinolin-1(4H)-yl)propanoic acid , CAS No.1267499-14-8

CAS: 1267499-14-8 Cat. No.: F1301054 Peso molecular: 235.21

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: C1=CC2=C(C=C1F)C(=O)C=CN2CCC(=O)O
• IUPAC Name: 3-(6-fluoro-4-oxoquinolin-1-yl)propanoic acid
• InChIKey: NEASRPXBNICJPZ-UHFFFAOYSA-N
• INCHI: 1S/C12H10FNO3/c13-8-1-2-10-9(7-8)11(15)3-5-14(10)6-4-12(16)17/h1-3,5,7H,4,6H2,(H,16,17)
• Peso molecular: 235.21

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Quinolines and derivatives
• Subclass: Quinolones and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Fluoroquinolones
• Alternative Parents: Haloquinolines Hydroquinolones Hydroquinolines Pyridines and derivatives Aryl fluorides Benzenoids Vinylogous amides Heteroaromatic compounds Azacyclic compounds Carboxylic acids Monocarboxylic acids and derivatives Organofluorides Organopnictogen compounds Carbonyl compounds Organic oxides Hydrocarbon derivatives Organonitrogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Fluoroquinolone - Haloquinoline - Dihydroquinolone - Dihydroquinoline - Aryl fluoride - Aryl halide - Pyridine - Benzenoid - Heteroaromatic compound - Vinylogous amide - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Azacycle - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as fluoroquinolones. These are compounds containing a fluorine atom attached to a quinolone. Quinolone or benzo[b]pyridine is a bicyclic compound that consists of benzene fused to a pyridine, and bears 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

Propiedades químicas y físicas

• Peso molecular: 235.210 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 235.064 Da
• Monoisotopic Mass: 235.064 Da
• Topological Polar Surface Area: 57.600 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 356.000
• 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