2-(2,5-Dimethoxyphenyl)-8-methylquinoline-4-carboxylic acid - ≥97% , CAS No.897566-27-7

CAS: 897566-27-7 Cat. No.: D1040650 PubChem CID: 3901969

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC1=C2C(=CC=C1)C(=CC(=N2)C3=C(C=CC(=C3)OC)OC)C(=O)O
• IUPAC Name: 2-(2,5-dimethoxyphenyl)-8-methylquinoline-4-carboxylic acid
• InChIKey: XCCHRNWMXOSELC-UHFFFAOYSA-N
• INCHI: 1S/C19H17NO4/c1-11-5-4-6-13-14(19(21)22)10-16(20-18(11)13)15-9-12(23-2)7-8-17(15)24-3/h4-10H,1-3H3,(H,21,22)
• Isomeric SMILES: CC1=C2C(=CC=C1)C(=CC(=N2)C3=C(C=CC(=C3)OC)OC)C(=O)O
• PubChem CID: 3901969

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 Dimethoxybenzenes Pyridinecarboxylic acids Phenoxy compounds Anisoles Alkyl aryl ethers Heteroaromatic compounds Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylquinoline - Quinoline-4-carboxylic acid - 2-phenylpyridine - Dimethoxybenzene - P-dimethoxybenzene - Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - Anisole - Phenol ether - Phenoxy compound - Methoxybenzene - Alkyl aryl ether - Pyridine - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Ether - Carboxylic acid - Carboxylic acid derivative - Azacycle - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen 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: 323.300 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 323.116 Da
• Monoisotopic Mass: 323.116 Da
• Topological Polar Surface Area: 68.700 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 443.000
• 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