2H,3H,4H-pyrano(2,3-c)pyridine-6-carboxylic acid - ≥98% , CAS No.527681-62-5

CAS: 527681-62-5 Cat. No.: H1003690 Peso molecular: 179.170 Número EC: 882-825-3

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: C1CC2=CC(=NC=C2OC1)C(=O)O
• IUPAC Name: 3,4-dihydro-2H-pyrano[2,3-c]pyridine-6-carboxylic acid
• InChIKey: AEBMIGWPSNFWOA-UHFFFAOYSA-N
• INCHI: 1S/C9H9NO3/c11-9(12)7-4-6-2-1-3-13-8(6)5-10-7/h4-5H,1-3H2,(H,11,12)
• Peso molecular: 179.170

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyridines and derivatives
      • Subclass Pyridinecarboxylic acids and derivatives
        • Level5 Pyridinecarboxylic acids
          • Level6 Pyridine-2-carboxylic acids
            • Level7 5-alkoxy-2-carboxypyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyridines and derivatives
• Subclass: Pyridinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Pyridinecarboxylic acids - Pyridine-2-carboxylic acids
• Direct Parent: 5-alkoxy-2-carboxypyrimidines
• Alternative Parents: Pyranopyridines Alkyl aryl ethers Heteroaromatic compounds Oxacyclic compounds Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 5-alkoxy-2-carboxypyrimidine - Pyranopyridine - Alkyl aryl ether - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Ether - Azacycle - Oxacycle - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 5-alkoxy-2-carboxypyrimidines. These are pyrimidine-2-carboxylic acids that carry an alkoxy substituent at the 5-position of the pyridine ring.
• 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: 179.170 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 179.058 Da
• Monoisotopic Mass: 179.058 Da
• Topological Polar Surface Area: 59.400 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 207.000
• 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