2H,3H-(1,4)dioxino(2,3-c)pyridine-7-carboxylic acid - ≥98% , CAS No.527681-13-6

CAS: 527681-13-6 Cat. No.: H1057553 Molecular Weight: 181.150 EC Number: 878-773-6

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1COC2=CN=C(C=C2O1)C(=O)O
• IUPAC Name: 2,3-dihydro-[1,4]dioxino[2,3-c]pyridine-7-carboxylic acid
• InChIKey: BECXPUGKIFYJJE-UHFFFAOYSA-N
• INCHI: 1S/C8H7NO4/c10-8(11)5-3-6-7(4-9-5)13-2-1-12-6/h3-4H,1-2H2,(H,10,11)
• Molecular Weight: 181.150

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class 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
• Class: 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: Alkyl aryl ethers Para dioxins Heteroaromatic compounds Oxacyclic compounds Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 5-alkoxy-2-carboxypyrimidine - Alkyl aryl ether - Para-dioxin - 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
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 181.150 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 181.038 Da
• Monoisotopic Mass: 181.038 Da
• Topological Polar Surface Area: 68.700 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 208.000
• 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