2-chloro-3-hydroxyquinoline-4-carboxylic acid - ≥97% , CAS No.847547-91-5

CAS: 847547-91-5 Cat. No.: C177605 Molecular Weight: 223.61

GRADE & PURITY ≥97%

Synonyms

2-chloranyl-3-oxidanyl-quinoline-4-carboxylic acid | 2-chloro-3-hydroxy-4-quinolinecarboxylic acid | FT-0646600 | 2-chloro-3-hydroxyquinoline-4-carboxylicacid | DTXSID30479422 | AM20080619 | 4-Quinolinecarboxylic acid, 2-chloro-3-hydroxy- | 2-Chloro-3-hyd

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

2-chloranyl-3-oxidanyl-quinoline-4-carboxylic acid | 2-chloro-3-hydroxy-4-quinolinecarboxylic acid | FT-0646600 | 2-chloro-3-hydroxyquinoline-4-carboxylicacid | DTXSID30479422 | AM20080619 | 4-Quinolinecarboxylic acid, 2-chloro-3-hydroxy- | 2-Chloro-3-hyd

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C(=C(C(=N2)Cl)O)C(=O)O
• IUPAC Name: 2-chloro-3-hydroxyquinoline-4-carboxylic acid
• InChIKey: RPGQCGYSROBDNQ-UHFFFAOYSA-N
• INCHI: 1S/C10H6ClNO3/c11-9-8(13)7(10(14)15)5-3-1-2-4-6(5)12-9/h1-4,13H,(H,14,15)
• Isomeric SMILES: C1=CC=C2C(=C1)C(=C(C(=N2)Cl)O)C(=O)O
• Molecular Weight: 223.61
• Reaxy-Rn: 9912753
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9912753&ln=

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 Hydroxyquinolines Pyridinecarboxylic acids 2-halopyridines Hydroxypyridines Aryl chlorides Benzenoids Vinylogous acids Heteroaromatic compounds Azacyclic compounds Carboxylic acids Organonitrogen compounds Organochlorides Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinoline-4-carboxylic acid - Haloquinoline - Hydroxyquinoline - Chloroquinoline - Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - 2-halopyridine - Hydroxypyridine - Aryl chloride - Aryl halide - Benzenoid - Pyridine - Heteroaromatic compound - Vinylogous acid - Azacycle - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - 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: 223.610 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 223.004 Da
• Monoisotopic Mass: 223.004 Da
• Topological Polar Surface Area: 70.400 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 261.000
• 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