Ethyl 1，7-naphthyridine-3-carboxylate - ≥98% , CAS No.949922-44-5

CAS: 949922-44-5 Cat. No.: E691686 Peso molecular: 202.21 PubChem CID: 56924473

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: CCOC(=O)C1=CN=C2C=NC=CC2=C1
• IUPAC Name: ethyl 1,7-naphthyridine-3-carboxylate
• InChIKey: NZKOQKBFFCBTDU-UHFFFAOYSA-N
• INCHI: 1S/C11H10N2O2/c1-2-15-11(14)9-5-8-3-4-12-7-10(8)13-6-9/h3-7H,2H2,1H3
• Isómeros SMILES: CCOC(=O)C1=CN=C2C=NC=CC2=C1
• PubChem CID: 56924473
• Peso molecular: 202.21

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Diazanaphthalenes
      • Subclass Naphthyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazanaphthalenes
• Subclass: Naphthyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthyridine carboxylic acids and derivatives
• Alternative Parents: Pyridinecarboxylic acids Heteroaromatic compounds Carboxylic acid esters Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Naphthyridine carboxylic acid - Pyridine carboxylic acid or derivatives - Pyridine carboxylic acid - Pyridine - Heteroaromatic compound - Carboxylic acid ester - Azacycle - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as naphthyridine carboxylic acids and derivatives. These are compounds containing a naphthyridine moiety, where one of the ring atoms bears 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: 202.210 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 202.074 Da
• Monoisotopic Mass: 202.074 Da
• Topological Polar Surface Area: 52.100 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 233.000
• 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