5-Chloro-2,8-dimethylquinoline-3-carboxylic acid , CAS No.948294-07-3

CAS: 948294-07-3 Cat. No.: C1301255 Peso molecular: 235.66 PubChem CID: 17039943

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: CC1=C2C(=C(C=C1)Cl)C=C(C(=N2)C)C(=O)O
• IUPAC Name: 5-chloro-2,8-dimethylquinoline-3-carboxylic acid
• InChIKey: SHGJKLOQJDLYBG-UHFFFAOYSA-N
• INCHI: 1S/C12H10ClNO2/c1-6-3-4-10(13)9-5-8(12(15)16)7(2)14-11(6)9/h3-5H,1-2H3,(H,15,16)
• Isómeros SMILES: CC1=C2C(=C(C=C1)Cl)C=C(C(=N2)C)C(=O)O
• PubChem CID: 17039943
• Peso molecular: 235.66

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Quinolines and derivatives
      • Subclass Quinoline carboxylic acids

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Quinolines and derivatives
• Subclass: Quinoline carboxylic acids
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinoline carboxylic acids
• Alternative Parents: Chloroquinolines Pyridinecarboxylic acids Methylpyridines Benzenoids Aryl chlorides Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinoline-3-carboxylic acid - Haloquinoline - Chloroquinoline - Pyridine carboxylic acid or derivatives - Pyridine carboxylic acid - Methylpyridine - Aryl chloride - Aryl halide - Benzenoid - Pyridine - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as quinoline carboxylic acids. These are quinolines in which the quinoline ring system is substituted by a carboxyl group at one or more positions.
• 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: 235.660 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 235.04 Da
• Monoisotopic Mass: 235.04 Da
• Topological Polar Surface Area: 50.200 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 284.000
• 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