Ethyl 8-bromo-4-chloroquinoline-3-carboxylate - ≥97% , CAS No.206258-97-1

CAS: 206258-97-1 Cat. No.: B168443 Molecular Weight: 314.56

GRADE & PURITY ≥97%

Synonyms

MLHAFVCMBUQWKC-UHFFFAOYSA-N | 8-Bromo-4-chloroquinoline-3-carboxylic acid ethyl ester, AldrichCPR | TQ0118 | SY034287 | A879529 | DTXSID40392315 | FT-0685759 | Ethyl8-bromo-4-chloroquinoline-3-carboxylate | 3-Quinolinecarboxylic acid, 8-bromo-4-chloro-, e

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

MLHAFVCMBUQWKC-UHFFFAOYSA-N | 8-Bromo-4-chloroquinoline-3-carboxylic acid ethyl ester, AldrichCPR | TQ0118 | SY034287 | A879529 | DTXSID40392315 | FT-0685759 | Ethyl8-bromo-4-chloroquinoline-3-carboxylate | 3-Quinolinecarboxylic acid, 8-bromo-4-chloro-, e

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488194390
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488194390
• Canonical Smiles: CCOC(=O)C1=CN=C2C(=C1Cl)C=CC=C2Br
• IUPAC Name: ethyl 8-bromo-4-chloroquinoline-3-carboxylate
• InChIKey: MLHAFVCMBUQWKC-UHFFFAOYSA-N
• INCHI: 1S/C12H9BrClNO2/c1-2-17-12(16)8-6-15-11-7(10(8)14)4-3-5-9(11)13/h3-6H,2H2,1H3
• Isomeric SMILES: CCOC(=O)C1=CN=C2C(=C1Cl)C=CC=C2Br
• Molecular Weight: 314.56
• Reaxy-Rn: 9397883
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9397883&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Haloquinolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Chloroquinolines
• Alternative Parents: Pyridinecarboxylic acids Benzenoids Aryl chlorides Aryl bromides Vinylogous halides Heteroaromatic compounds Carboxylic acid esters Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Chloroquinoline - Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - Aryl chloride - Aryl halide - Aryl bromide - Benzenoid - Pyridine - Heteroaromatic compound - Vinylogous halide - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Organooxygen compound - Organonitrogen compound - Organochloride - Organobromide - Organohalogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as chloroquinolines. These are compounds containing a quinoline moiety, which carries one or more chlorine atoms.
• 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: 314.560 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 312.951 Da
• Monoisotopic Mass: 312.951 Da
• Topological Polar Surface Area: 39.200 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 290.000
• 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