2-oxo-1H,2H,3H-pyrido(2,3-b)(1,4)oxazine-7-carboxylic acid - ≥98% , CAS No.615568-49-5

CAS: 615568-49-5 Cat. No.: O1060006 Peso molecular: 194.14 Número EC: 870-254-2 PubChem CID: 21873618

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: C1C(=O)NC2=C(O1)N=CC(=C2)C(=O)O
• IUPAC Name: 2-oxo-1H-pyrido[2,3-b][1,4]oxazine-7-carboxylic acid
• InChIKey: HPXKNLCQHHPJFS-UHFFFAOYSA-N
• INCHI: 1S/C8H6N2O4/c11-6-3-14-7-5(10-6)1-4(2-9-7)8(12)13/h1-2H,3H2,(H,10,11)(H,12,13)
• Isómeros SMILES: C1C(=O)NC2=C(O1)N=CC(=C2)C(=O)O
• PubChem CID: 21873618
• Peso molecular: 194.14

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 Heteroaromatic compounds Secondary carboxylic acid amides Lactams Oxacyclic compounds Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyridine carboxylic acid - Alkyl aryl ether - Heteroaromatic compound - Carboxamide group - Lactam - Secondary carboxylic acid amide - Carboxylic acid derivative - Carboxylic acid - Ether - Oxacycle - Azacycle - Organic oxide - Carbonyl group - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic 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: 194.140 g/mol
• XLogP3: -0.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 194.033 Da
• Monoisotopic Mass: 194.033 Da
• Topological Polar Surface Area: 88.500 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 268.000
• 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