6-fluoro-5-methoxynicotinic acid - ≥97% , CAS No.1256819-38-1

CAS: 1256819-38-1 Cat. No.: F771021 Peso molecular: 171.1258 Número EC: 886-771-1

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: COC1=C(N=CC(=C1)C(=O)O)F
• InChIKey: FXENTBGIBJEEGH-UHFFFAOYSA-N
• INCHI: 1S/C7H6FNO3/c1-12-5-2-4(7(10)11)3-9-6(5)8/h2-3H,1H3,(H,10,11)
• Isómeros SMILES: COC1=C(N=CC(=C1)C(=O)O)F
• Peso molecular: 171.1258

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyridines and derivatives
      • Subclass Pyridinecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyridines and derivatives
• Subclass: Pyridinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinecarboxylic acids
• Alternative Parents: Alkyl aryl ethers 2-halopyridines Aryl fluorides Heteroaromatic compounds Carboxylic acids Azacyclic compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridine carboxylic acid - Alkyl aryl ether - 2-halopyridine - Aryl fluoride - Aryl halide - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Ether - Azacycle - Organofluoride - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as pyridinecarboxylic acids. These are compounds containing a pyridine ring bearing a carboxylic acid 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: 171.130 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 171.033 Da
• Monoisotopic Mass: 171.033 Da
• Topological Polar Surface Area: 59.400 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 176.000
• 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