Methyl 2-(4-chlorophenyl)quinoline-4-carboxylate - ≥98% , CAS No.80221-37-0

CAS: 80221-37-0 Cat. No.: M1035912 Molecular Weight: 297.700 EC Number: 138-751-2

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COC(=O)C1=CC(=NC2=CC=CC=C21)C3=CC=C(C=C3)Cl
• IUPAC Name: methyl 2-(4-chlorophenyl)quinoline-4-carboxylate
• InChIKey: ICMMKGSGCHNRFF-UHFFFAOYSA-N
• INCHI: 1S/C17H12ClNO2/c1-21-17(20)14-10-16(11-6-8-12(18)9-7-11)19-15-5-3-2-4-13(14)15/h2-10H,1H3
• Molecular Weight: 297.700

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Phenylquinolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylquinolines
• Alternative Parents: Phenylpyridines Pyridinecarboxylic acids Chlorobenzenes Aryl chlorides Methyl esters Heteroaromatic compounds Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylquinoline - 2-phenylpyridine - Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - Chlorobenzene - Halobenzene - Benzenoid - Pyridine - Aryl halide - Monocyclic benzene moiety - Aryl chloride - Methyl ester - Heteroaromatic compound - Carboxylic acid ester - Azacycle - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylquinolines. These are heterocyclic compounds containing a quinoline moiety substituted with a phenyl 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: 297.700 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 297.056 Da
• Monoisotopic Mass: 297.056 Da
• Topological Polar Surface Area: 39.200 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 368.000
• 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