4-Chloroquinoline-3-carboxylic acid - ≥95% , CAS No.179024-66-9

CAS: 179024-66-9 Cat. No.: I729103 Formula: C₁₀H₆ClNO₂ Molecular Weight: 207.61

GRADE & PURITY ≥95%

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Specifications & Purity

≥95%

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

Canonical Smiles

C1=CC=C2C(=C1)C(=C(C=N2)C(=O)O)Cl

IUPAC Name

4-chloroquinoline-3-carboxylic acid

InChIKey

HJSCQRDGGJZGJH-UHFFFAOYSA-N

INCHI

1S/C10H6ClNO2/c11-9-6-3-1-2-4-8(6)12-5-7(9)10(13)14/h1-5H,(H,13,14)

Isomeric SMILES

C1=CC=C2C(=C1)C(=C(C=N2)C(=O)O)Cl

Alternate CAS

179024-66-9

Molecular Weight

207.61

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 1-carboxy-2-haloaromatic compounds Benzenoids Aryl chlorides Vinylogous halides Heteroaromatic compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinoline-3-carboxylic acid - Haloquinoline - Chloroquinoline - Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - 1-carboxy-2-haloaromatic compound - Aryl chloride - Aryl halide - Pyridine - Benzenoid - Heteroaromatic compound - Vinylogous halide - Carboxylic acid - Carboxylic acid derivative - Azacycle - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen 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

• Sensitivity: Air sensitive
• Molecular Weight: 207.610 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 207.009 Da
• Monoisotopic Mass: 207.009 Da
• Topological Polar Surface Area: 50.200 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 234.000
• 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