Methyl 8-bromo-4-hydroxy-5-trifluoromethylquinoline-2-carboxylate - ≥98% , CAS No.1072944-77-4

CAS: 1072944-77-4 Cat. No.: M179163 Molecular Weight: 350.1 PubChem CID: 46739173

GRADE & PURITY ≥98%

Synonyms

Methyl8-bromo-4-hydroxy-5-(trifluoromethyl)quinoline-2-carboxylate | METHYL 8-BROMO-4-HYDROXY-5-TRIFLUOROMETHYLQUINOLINE-2-CARBOXYLATE | Methyl 8-bromo-4-oxo-5-(trifluoromethyl)-1,4-dihydroquinoline-2-carboxylate | 1072944-77-4 | Methyl 8-bromo-4-hydroxy-

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Methyl8-bromo-4-hydroxy-5-(trifluoromethyl)quinoline-2-carboxylate | METHYL 8-BROMO-4-HYDROXY-5-TRIFLUOROMETHYLQUINOLINE-2-CARBOXYLATE | Methyl 8-bromo-4-oxo-5-(trifluoromethyl)-1, 4-dihydroquinoline-2-carboxylate | 1072944-77-4 | Methyl 8-bromo-4-hydroxy-

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COC(=O)C1=CC(=O)C2=C(C=CC(=C2N1)Br)C(F)(F)F
• IUPAC Name: methyl 8-bromo-4-oxo-5-(trifluoromethyl)-1H-quinoline-2-carboxylate
• InChIKey: OPEUYXHXFXICBM-UHFFFAOYSA-N
• INCHI: 1S/C12H7BrF3NO3/c1-20-11(19)7-4-8(18)9-5(12(14,15)16)2-3-6(13)10(9)17-7/h2-4H,1H3,(H,17,18)
• Isomeric SMILES: COC(=O)C1=CC(=O)C2=C(C=CC(=C2N1)Br)C(F)(F)F
• PubChem CID: 46739173
• Molecular Weight: 350.1

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 Methyl esters Azacyclic compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides Organonitrogen compounds Organooxygen compounds Organic oxides Organobromides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Haloquinoline - Dihydroquinolone - Dihydroquinoline - Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - Aryl bromide - Aryl halide - Benzenoid - Pyridine - Heteroaromatic compound - Vinylogous amide - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Organooxygen compound - Organonitrogen compound - Organofluoride - Organobromide - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Alkyl fluoride - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - 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: 350.090 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 2
• Exact Mass: 348.956 Da
• Monoisotopic Mass: 348.956 Da
• Topological Polar Surface Area: 55.400 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 463.000
• 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