Ethyl 8-chloro-4-oxo-1H-quinoline-3-carboxylate - ≥97% , CAS No.73987-37-8

CAS: 73987-37-8 Cat. No.: E186351 Peso molecular: 251.7 Número EC: 804-026-0

GRADE & PURITY ≥97%

Synonyms

BB 0222255 | 4-22-00-02266 (Beilstein Handbook Reference) | 7P1FV3GSTB | 8-Chloro-4-oxo-1,4-dihydro-quinoline-3-carboxylicacidethylester | EN300-206554 | 1,1-Diphenyl-1-(2-dimethylaminoethyl)-2-butanone hydrochloride | Oprea1_549985 | ethyl 4-oxo-8-chloro

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

BB 0222255 | 4-22-00-02266 (Beilstein Handbook Reference) | 7P1FV3GSTB | 8-Chloro-4-oxo-1, 4-dihydro-quinoline-3-carboxylicacidethylester | EN300-206554 | 1, 1-Diphenyl-1-(2-dimethylaminoethyl)-2-butanone hydrochloride | Oprea1_549985 | ethyl 4-oxo-8-chloro

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Pubchem Sid: 504756354
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504756354
• Sonrisas canónicas: CCOC(=O)C1=CNC2=C(C1=O)C=CC=C2Cl
• IUPAC Name: ethyl 8-chloro-4-oxo-1H-quinoline-3-carboxylate
• InChIKey: CVTZGJPEFPRNNB-UHFFFAOYSA-N
• INCHI: 1S/C12H10ClNO3/c1-2-17-12(16)8-6-14-10-7(11(8)15)4-3-5-9(10)13/h3-6H,2H2,1H3,(H,14,15)
• Isómeros SMILES: CCOC(=O)C1=CNC2=C(C1=O)C=CC=C2Cl
• Peso molecular: 251.7
• Reaxy-Rn: 6407834
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6407834&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: Chloroquinolines Hydroquinolines Pyridinecarboxylic acids Aryl chlorides Benzenoids Vinylogous amides Heteroaromatic compounds Carboxylic acid esters Azacyclic compounds Monocarboxylic acids and derivatives Organic oxides Organochlorides Organonitrogen compounds Organooxygen compounds Hydrocarbon derivatives Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dihydroquinolone - Chloroquinoline - Haloquinoline - Dihydroquinoline - Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - Aryl halide - Benzenoid - Pyridine - Aryl chloride - Heteroaromatic compound - Vinylogous amide - Carboxylic acid ester - Azacycle - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic oxide - Organochloride - Organohalogen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organopnictogen compound - Hydrocarbon derivative - 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

Propiedades químicas y físicas

• Peso molecular: 251.660 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 251.035 Da
• Monoisotopic Mass: 251.035 Da
• Topological Polar Surface Area: 55.400 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 367.000
• 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