Ethyl 6-(benzylamino)-5-cyano-2-phenylnicotinate - ≥90% , CAS No.477866-05-0

CAS: 477866-05-0 Cat. No.: E938165 Peso molecular: 357.41 PubChem CID: 1489421

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥90%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥90%

Nombres e identificadores

• Sonrisas canónicas: CCOC(=O)C1=C(N=C(C(=C1)C#N)NCC2=CC=CC=C2)C3=CC=CC=C3
• IUPAC Name: ethyl 6-(benzylamino)-5-cyano-2-phenylpyridine-3-carboxylate
• InChIKey: LGPOPIIEQFYLKX-UHFFFAOYSA-N
• INCHI: 1S/C22H19N3O2/c1-2-27-22(26)19-13-18(14-23)21(24-15-16-9-5-3-6-10-16)25-20(19)17-11-7-4-8-12-17/h3-13H,2,15H2,1H3,(H,24,25)
• Isómeros SMILES: CCOC(=O)C1=C(N=C(C(=C1)C#N)NCC2=CC=CC=C2)C3=CC=CC=C3
• PubChem CID: 1489421
• Peso molecular: 357.41

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzylamines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: 2-benzylaminopyridines
• Alternative Parents: Phenylpyridines Pyridinecarboxylic acids 3-pyridinecarbonitriles Secondary alkylarylamines Aminopyridines and derivatives Imidolactams Heteroaromatic compounds Amino acids and derivatives Carboxylic acid esters Azacyclic compounds Nitriles Monocarboxylic acids and derivatives Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-benzylaminopyridine - 2-phenylpyridine - Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - 3-pyridinecarbonitrile - Aminopyridine - Secondary aliphatic/aromatic amine - Pyridine - Imidolactam - Heteroaromatic compound - Amino acid or derivatives - Carboxylic acid ester - Azacycle - Secondary amine - Organoheterocyclic compound - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Carbonitrile - Nitrile - Amine - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 2-benzylaminopyridines. These are aromatic compounds containing pyridine ring substituted at the 2-position by a benzylamine 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

Propiedades químicas y físicas

• Peso molecular: 357.400 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 357.148 Da
• Monoisotopic Mass: 357.148 Da
• Topological Polar Surface Area: 75.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 517.000
• 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