Methyl 8-bromo-6-chloro-4-hydroxyquinoline-2-carboxylate - ≥98% , CAS No.1133116-01-4

CAS: 1133116-01-4 Cat. No.: M179521 Molecular Weight: 316.5 PubChem CID: 46739348

GRADE & PURITY ≥98%

Synonyms

methyl 8-bromo-6-chloro-4-oxo-1H-quinoline-2-carboxylate | 1133116-01-4 | AKOS017561179 | MFCD11855927 | Methyl 8-bromo-6-chloro-4-oxo-1,4-dihydroquinoline-2-carboxylate | DTXSID10674958 | SB72601 | METHYL 8-BROMO-6-CHLORO-4-HYDROXYQUINOLINE-2-CARBOXYLATE

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

methyl 8-bromo-6-chloro-4-oxo-1H-quinoline-2-carboxylate | 1133116-01-4 | AKOS017561179 | MFCD11855927 | Methyl 8-bromo-6-chloro-4-oxo-1, 4-dihydroquinoline-2-carboxylate | DTXSID10674958 | SB72601 | METHYL 8-BROMO-6-CHLORO-4-HYDROXYQUINOLINE-2-CARBOXYLATE

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COC(=O)C1=CC(=O)C2=C(N1)C(=CC(=C2)Cl)Br
• IUPAC Name: methyl 8-bromo-6-chloro-4-oxo-1H-quinoline-2-carboxylate
• InChIKey: WCWUTFMDWMNPAF-UHFFFAOYSA-N
• INCHI: 1S/C11H7BrClNO3/c1-17-11(16)8-4-9(15)6-2-5(13)3-7(12)10(6)14-8/h2-4H,1H3,(H,14,15)
• Isomeric SMILES: COC(=O)C1=CC(=O)C2=C(N1)C(=CC(=C2)Cl)Br
• PubChem CID: 46739348
• Molecular Weight: 316.5

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: Chloroquinolines Hydroquinolines Pyridinecarboxylic acids Aryl bromides Aryl chlorides Benzenoids Vinylogous amides Heteroaromatic compounds Methyl esters Azacyclic compounds Hydrocarbon derivatives Organooxygen compounds Organochlorides Organonitrogen compounds Organobromides Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dihydroquinolone - Chloroquinoline - Haloquinoline - Dihydroquinoline - Pyridine carboxylic acid or derivatives - Pyridine carboxylic acid - Aryl bromide - Aryl chloride - Aryl halide - Benzenoid - Pyridine - Heteroaromatic compound - Vinylogous amide - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Organonitrogen compound - Organochloride - Organobromide - Organohalogen compound - Organic nitrogen compound - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - 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: 316.530 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 314.93 Da
• Monoisotopic Mass: 314.93 Da
• Topological Polar Surface Area: 55.400 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 385.000
• 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