4-oxo-1,4-dihidro-3-quinolinocarboxilato de etilo - ≥95% , CAS No.52980-28-6

CAS: 52980-28-6 Cat. No.: E185005 Peso molecular: 217.2 Número EC: 695-104-1

GRADE & PURITY ≥95%

Synonyms

4-oxo-1,4-dihidro-3-quinolinocarboxilato de etilo | MFCD01314279 | 3-carboetoxi-1,4-dihidro-4-oxoquinolina | etil-4-hidroxiquinoleína-3-carboxilato | F0347-1822 | STK945052 | AM803611 | C69YF4B94W | éster etílico del ácido 1H-quinolin-4-one-3-carboxílico

Storage

Temperatura ambiente

Shipped In

Normal

Specifications

Sinónimos

4-oxo-1, 4-dihidro-3-quinolinocarboxilato de etilo | MFCD01314279 | 3-carboetoxi-1, 4-dihidro-4-oxoquinolina | etil-4-hidroxiquinoleína-3-carboxilato | F0347-1822 | STK945052 | AM803611 | C69YF4B94W | éster etílico del ácido 1H-quinolin-4-one-3-carboxílico

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Temperatura ambiente

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CCOC(=O)C1=CNC2=CC=CC=C2C1=O
• IUPAC Name: ethyl 4-oxo-1H-quinoline-3-carboxylate
• InChIKey: YBEOYBKKSWUSBR-UHFFFAOYSA-N
• INCHI: 1S/C12H11NO3/c1-2-16-12(15)9-7-13-10-6-4-3-5-8(10)11(9)14/h3-7H,2H2,1H3,(H,13,14)
• Isómeros SMILES: CCOC(=O)C1=CNC2=CC=CC=C2C1=O
• Peso molecular: 217.2
• Reaxy-Rn: 397860
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=397860&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Quinolines and derivatives
      • Subclass Quinolones and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Quinolines and derivatives
• Subclass: Quinolones and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydroquinolones
• Alternative Parents: Hydroquinolines Pyridinecarboxylic acids Benzenoids Vinylogous amides Heteroaromatic compounds Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dihydroquinolone - Dihydroquinoline - Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - Pyridine - Benzenoid - Heteroaromatic compound - Vinylogous amide - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Azacycle - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as hydroquinolones. These are compounds containing a hydrogenated quinoline bearing a ketone 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

Objetivos asociados (no humanos)

Gabrp GABA-A receptor; anion channel (5731 Activities)

Discover Target: Gabrp

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 217.220 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 217.074 Da
• Monoisotopic Mass: 217.074 Da
• Topological Polar Surface Area: 55.400 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 335.000
• 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