Ethyl 1,2,3,4-tetrahydroquinoline-4-carboxylate - ≥95% , CAS No.24562-76-3

CAS: 24562-76-3 Cat. No.: E1033771 Peso molecular: 205.250 Número EC: 155-226-3

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CCOC(=O)C1CCNC2=CC=CC=C12
• IUPAC Name: ethyl 1,2,3,4-tetrahydroquinoline-4-carboxylate
• InChIKey: KAPGAOSLPHJFCS-UHFFFAOYSA-N
• INCHI: 1S/C12H15NO2/c1-2-15-12(14)10-7-8-13-11-6-4-3-5-9(10)11/h3-6,10,13H,2,7-8H2,1H3
• Peso molecular: 205.250

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Quinolines and derivatives
      • Subclass Hydroquinolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Quinolines and derivatives
• Subclass: Hydroquinolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydroquinolines
• Alternative Parents: Secondary alkylarylamines Aralkylamines Benzenoids Carboxylic acid esters Amino acids and derivatives Monocarboxylic acids and derivatives Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Tetrahydroquinoline - Secondary aliphatic/aromatic amine - Aralkylamine - Benzenoid - Amino acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Secondary amine - Azacycle - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Organic oxygen compound - Amine - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as hydroquinolines. These are derivatives of quinoline in which in which at least one double bond in the quinoline moiety are reduced by adding two hydrogen atoms.
• 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

Propiedades químicas y físicas

• Peso molecular: 205.250 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 205.11 Da
• Monoisotopic Mass: 205.11 Da
• Topological Polar Surface Area: 38.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 230.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1