2-Chloro-6-methoxyquinoline-3-carboxylic acid - ≥95% , CAS No.137612-85-2

CAS: 137612-85-2 Cat. No.: C693145 Molecular Weight: 237.64 EC Number: 884-982-3 PubChem CID: 865883

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Product Properties

• ALogP: 2.6

Names and Identifiers

• Canonical Smiles: COC1=CC2=CC(=C(N=C2C=C1)Cl)C(=O)O
• IUPAC Name: 2-chloro-6-methoxyquinoline-3-carboxylic acid
• InChIKey: ZPOJSCBYMLQIEL-UHFFFAOYSA-N
• INCHI: 1S/C11H8ClNO3/c1-16-7-2-3-9-6(4-7)5-8(11(14)15)10(12)13-9/h2-5H,1H3,(H,14,15)
• Isomeric SMILES: COC1=CC2=CC(=C(N=C2C=C1)Cl)C(=O)O
• PubChem CID: 865883
• Molecular Weight: 237.64

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: Chloroquinolines Pyridinecarboxylic acids Anisoles 2-halopyridines Alkyl aryl ethers Aryl chlorides Vinylogous halides Heteroaromatic compounds Monocarboxylic acids and derivatives Azacyclic compounds Carboxylic acids Hydrocarbon derivatives Organic oxides Organochlorides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinoline-3-carboxylic acid - Haloquinoline - Chloroquinoline - Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - Anisole - Alkyl aryl ether - 2-halopyridine - Aryl chloride - Aryl halide - Pyridine - Benzenoid - Heteroaromatic compound - Vinylogous halide - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxide - Organopnictogen compound - Organic oxygen 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: 237.640 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 237.019 Da
• Monoisotopic Mass: 237.019 Da
• Topological Polar Surface Area: 59.400 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 274.000
• 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