3-Methyl-2-oxo-1,2-dihydroquinoline-4-carboxylic acid - ≥95% , CAS No.6625-08-7

CAS: 6625-08-7 Cat. No.: M1073157 Molecular Weight: 203.190 EC Number: 659-697-0

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=C(C2=CC=CC=C2NC1=O)C(=O)O
• IUPAC Name: 3-methyl-2-oxo-1H-quinoline-4-carboxylic acid
• InChIKey: WPRPBCUZWXWVLY-UHFFFAOYSA-N
• INCHI: 1S/C11H9NO3/c1-6-9(11(14)15)7-4-2-3-5-8(7)12-10(6)13/h2-5H,1H3,(H,12,13)(H,14,15)
• Molecular Weight: 203.190

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Quinoline carboxylic acids
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinoline carboxylic acids
• Alternative Parents: Hydroquinolones Hydroquinolines Pyridinecarboxylic acids Pyridinones Methylpyridines Benzenoids Heteroaromatic compounds Lactams Azacyclic compounds Carboxylic acids Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinoline-4-carboxylic acid - Dihydroquinolone - Dihydroquinoline - Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - Methylpyridine - Pyridinone - Pyridine - Benzenoid - Heteroaromatic compound - Lactam - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Azacycle - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 203.190 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 203.058 Da
• Monoisotopic Mass: 203.058 Da
• Topological Polar Surface Area: 66.400 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 346.000
• 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