Ethyl 4-hydroxy-8-iodoquinoline-3-carboxylate - ≥95% , CAS No.49713-42-0

CAS: 49713-42-0 Cat. No.: E1048624 PubChem CID: 12403679

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=CNC2=C(C1=O)C=CC=C2I
• IUPAC Name: ethyl 8-iodo-4-oxo-1H-quinoline-3-carboxylate
• InChIKey: HQRQWIBERSITPY-UHFFFAOYSA-N
• INCHI: 1S/C12H10INO3/c1-2-17-12(16)8-6-14-10-7(11(8)15)4-3-5-9(10)13/h3-6H,2H2,1H3,(H,14,15)
• Isomeric SMILES: CCOC(=O)C1=CNC2=C(C1=O)C=CC=C2I
• Alternate CAS: 49713-42-0,205597-70-2
• PubChem CID: 12403679

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Quinolines and derivatives
      • Subclass Quinolones and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Quinolones and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydroquinolones
• Alternative Parents: Haloquinolines Hydroquinolines Pyridinecarboxylic acids Aryl iodides Benzenoids Vinylogous amides Heteroaromatic compounds Carboxylic acid esters Azacyclic compounds Monocarboxylic acids and derivatives Organic oxides Organoiodides Organonitrogen compounds Organooxygen compounds Hydrocarbon derivatives Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dihydroquinolone - Haloquinoline - Dihydroquinoline - Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - Aryl iodide - Benzenoid - Pyridine - Aryl halide - Heteroaromatic compound - Vinylogous amide - Carboxylic acid ester - Azacycle - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organopnictogen compound - Organoiodide - Organohalogen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as hydroquinolones. These are compounds containing a hydrogenated quinoline bearing a ketone group.
• 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: 343.120 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 342.971 Da
• Monoisotopic Mass: 342.971 Da
• Topological Polar Surface Area: 55.400 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 367.000
• 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

Frequently Asked Questions

What is the purity of this product?

This product is supplied at ≥95% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 49713-42-0. InChIKey HQRQWIBERSITPY-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.