3,6-Dimethyl-2-(4-methylphenyl)quinoline-4-carboxylic acid - ≥97% , CAS No.898162-33-9

CAS: 898162-33-9 Cat. No.: D1043157 PubChem CID: 4711643

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)C2=NC3=C(C=C(C=C3)C)C(=C2C)C(=O)O
• IUPAC Name: 3,6-dimethyl-2-(4-methylphenyl)quinoline-4-carboxylic acid
• InChIKey: MAJOXBWPHXTLRS-UHFFFAOYSA-N
• INCHI: 1S/C19H17NO2/c1-11-4-7-14(8-5-11)18-13(3)17(19(21)22)15-10-12(2)6-9-16(15)20-18/h4-10H,1-3H3,(H,21,22)
• Isomeric SMILES: CC1=CC=C(C=C1)C2=NC3=C(C=C(C=C3)C)C(=C2C)C(=O)O
• PubChem CID: 4711643

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: Quinoline carboxylic acids Phenylpyridines Pyridinecarboxylic acids Toluenes Methylpyridines Heteroaromatic compounds Carboxylic acids Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylquinoline - Quinoline-4-carboxylic acid - 2-phenylpyridine - Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - Methylpyridine - Toluene - Monocyclic benzene moiety - Pyridine - Benzenoid - Heteroaromatic compound - Carboxylic acid - Carboxylic acid derivative - Azacycle - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - 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: 291.300 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 291.126 Da
• Monoisotopic Mass: 291.126 Da
• Topological Polar Surface Area: 50.200 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 402.000
• 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