(5-Chloro-7-iodo-quinolin-8-yloxy)-acetic acid - ≥95% , CAS No.730949-78-7

CAS: 730949-78-7 Cat. No.: C1032458 Molecular Weight: 363.530 EC Number: 181-417-6

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC2=C(C(=C(C=C2Cl)I)OCC(=O)O)N=C1
• IUPAC Name: 2-(5-chloro-7-iodoquinolin-8-yl)oxyacetic acid
• InChIKey: XLKWXKFEMAQBTO-UHFFFAOYSA-N
• INCHI: 1S/C11H7ClINO3/c12-7-4-8(13)11(17-5-9(15)16)10-6(7)2-1-3-14-10/h1-4H,5H2,(H,15,16)
• Molecular Weight: 363.530

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenoxyacetic acid derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenoxyacetic acid derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenoxyacetic acid derivatives
• Alternative Parents: Chloroquinolines Alkyl aryl ethers Pyridinium derivatives Aryl chlorides Aryl iodides Heteroaromatic compounds Carboxylic acid salts Azacyclic compounds Carboxylic acids Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Organic salts Organic zwitterions Carbonyl compounds Organochlorides Organoiodides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Haloquinoline - Phenoxyacetate - Chloroquinoline - Quinoline - Alkyl aryl ether - Aryl chloride - Aryl halide - Aryl iodide - Pyridine - Pyridinium - Heteroaromatic compound - Carboxylic acid salt - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Azacycle - Organoheterocyclic compound - Organoiodide - Organochloride - Organohalogen compound - Organopnictogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organic oxide - Carbonyl group - Organic salt - Organic zwitterion - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenoxyacetic acid derivatives. These are compounds containing an anisole where the methane group is linked to an acetic acid or a derivative.
• 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: 363.530 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 362.916 Da
• Monoisotopic Mass: 362.916 Da
• Topological Polar Surface Area: 59.400 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 292.000
• 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