2-(3-Chlorophenyl)-3-methylquinoline-4-carboxylic acid - ≥95% , CAS No.350997-46-5

CAS: 350997-46-5 Cat. No.: M699261 Peso molecular: 297.74 Número EC: 673-194-3 PubChem CID: 874719

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CC1=C(C2=CC=CC=C2N=C1C3=CC(=CC=C3)Cl)C(=O)O
• IUPAC Name: 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylic acid
• InChIKey: CDRUOLULNFZWLV-UHFFFAOYSA-N
• INCHI: 1S/C17H12ClNO2/c1-10-15(17(20)21)13-7-2-3-8-14(13)19-16(10)11-5-4-6-12(18)9-11/h2-9H,1H3,(H,20,21)
• Isómeros SMILES: CC1=C(C2=CC=CC=C2N=C1C3=CC(=CC=C3)Cl)C(=O)O
• PubChem CID: 874719
• Peso molecular: 297.74

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Quinolines and derivatives
• Subclass: Phenylquinolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylquinolines
• Alternative Parents: Quinoline carboxylic acids Phenylpyridines Pyridinecarboxylic acids Chlorobenzenes Methylpyridines Aryl chlorides Heteroaromatic compounds Azacyclic compounds Carboxylic acids Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Organochlorides Organonitrogen compounds Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylquinoline - Quinoline-4-carboxylic acid - 2-phenylpyridine - Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - Chlorobenzene - Halobenzene - Methylpyridine - Benzenoid - Aryl halide - Pyridine - Monocyclic benzene moiety - Aryl chloride - Heteroaromatic compound - Azacycle - Carboxylic acid derivative - Carboxylic acid - 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
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 297.700 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 297.056 Da
• Monoisotopic Mass: 297.056 Da
• Topological Polar Surface Area: 50.200 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 389.000
• 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