N-(1,2,3,4-tetrahydroquinolin-3-yl)acetamide - ≥98% , CAS No.945-80-2

CAS: 945-80-2 Cat. No.: N1036922 Número EC: 867-890-8 PubChem CID: 19697545

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CC(=O)NC1CC2=CC=CC=C2NC1
• IUPAC Name: N-(1,2,3,4-tetrahydroquinolin-3-yl)acetamide
• InChIKey: HCEIEGOMGWEGOJ-UHFFFAOYSA-N
• INCHI: 1S/C11H14N2O/c1-8(14)13-10-6-9-4-2-3-5-11(9)12-7-10/h2-5,10,12H,6-7H2,1H3,(H,13,14)
• Isómeros SMILES: CC(=O)NC1CC2=CC=CC=C2NC1
• CAS alternativo: 945-80-2
• PubChem CID: 19697545

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 Acetamides Secondary carboxylic acid amides Amino acids and derivatives Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Tetrahydroquinoline - Secondary aliphatic/aromatic amine - Aralkylamine - Benzenoid - Acetamide - Amino acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Secondary amine - Azacycle - Organooxygen compound - Organonitrogen compound - Organic oxide - Amine - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Organic nitrogen compound - 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: 190.240 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 190.111 Da
• Monoisotopic Mass: 190.111 Da
• Topological Polar Surface Area: 41.100 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 217.000
• 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