Ethyl 7-bromo-4-hydroxyquinoline-3-carboxylate - ≥96% , CAS No.179943-57-8

CAS: 179943-57-8 Cat. No.: E182220 Molecular Weight: 296.1 EC Number: 801-098-5

GRADE & PURITY ≥96%

Synonyms

ethyl 7-bromo-4-hydroxyquinoline-3-carboxylate;Ethyl 7-Bromo-4-hydroxy-3-quinolinecarboxylate | ethyl 7-bromo-4-oxo-1,4-dihydroquinoline-3-carboxylate | J-521216 | 7-Bromo-1,4-dihydro-4-oxo-3-quinolinecarboxylic Acid Ethyl Ester | 7-Bromo-4-hydroxyquinoli

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

ethyl 7-bromo-4-hydroxyquinoline-3-carboxylate;Ethyl 7-Bromo-4-hydroxy-3-quinolinecarboxylate | ethyl 7-bromo-4-oxo-1, 4-dihydroquinoline-3-carboxylate | J-521216 | 7-Bromo-1, 4-dihydro-4-oxo-3-quinolinecarboxylic Acid Ethyl Ester | 7-Bromo-4-hydroxyquinoli

Specifications & Purity

≥96%

Storage

Room temperature

Shipped In

Normal

Purity

≥96%

Names and Identifiers

• Pubchem Sid: 488191064
• Canonical Smiles: CCOC(=O)C1=CNC2=C(C1=O)C=CC(=C2)Br
• IUPAC Name: ethyl 7-bromo-4-oxo-1H-quinoline-3-carboxylate
• InChIKey: WJFBKTAITAHHAR-UHFFFAOYSA-N
• INCHI: 1S/C12H10BrNO3/c1-2-17-12(16)9-6-14-10-5-7(13)3-4-8(10)11(9)15/h3-6H,2H2,1H3,(H,14,15)
• Isomeric SMILES: CCOC(=O)C1=CNC2=C(C1=O)C=CC(=C2)Br
• Molecular Weight: 296.1
• Reaxy-Rn: 9704978
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9704978&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Quinolones and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydroquinolones
• Alternative Parents: Haloquinolines Hydroquinolines Pyridinecarboxylic acids Aryl bromides Benzenoids Vinylogous amides Heteroaromatic compounds Carboxylic acid esters Azacyclic compounds Monocarboxylic acids and derivatives Organic oxides Organobromides Organonitrogen compounds Organooxygen compounds Hydrocarbon derivatives Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dihydroquinolone - Haloquinoline - Dihydroquinoline - Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - Aryl halide - Benzenoid - Pyridine - Aryl bromide - Heteroaromatic compound - Vinylogous amide - Carboxylic acid ester - Azacycle - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organopnictogen compound - Organobromide - Organohalogen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 296.120 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 294.984 Da
• Monoisotopic Mass: 294.984 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