1-(4-Ethoxyanilino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile , CAS No.305334-69-4

CAS: 305334-69-4 Cat. No.: E981205 Peso molecular: 342.400

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CCOC1=CC=C(C=C1)NC2=CC(=C(C3=NC4=CC=CC=C4N23)C#N)C
• IUPAC Name: 1-(4-ethoxyanilino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
• InChIKey: YKUYQKRBIUMLHU-UHFFFAOYSA-N
• INCHI: 1S/C21H18N4O/c1-3-26-16-10-8-15(9-11-16)23-20-12-14(2)17(13-22)21-24-18-6-4-5-7-19(18)25(20)21/h4-12,23H,3H2,1-2H3
• Peso molecular: 342.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzimidazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzimidazoles
• Alternative Parents: Imidazo[1,2-a]pyridines Phenoxy compounds Phenol ethers Aniline and substituted anilines Methylpyridines Aminopyridines and derivatives Alkyl aryl ethers N-substituted imidazoles Heteroaromatic compounds Secondary amines Nitriles Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Imidazo[1,2-a]pyridine - Benzimidazole - Phenoxy compound - Aniline or substituted anilines - Phenol ether - Alkyl aryl ether - Aminopyridine - Methylpyridine - Monocyclic benzene moiety - Benzenoid - Pyridine - N-substituted imidazole - Azole - Heteroaromatic compound - Imidazole - Azacycle - Ether - Secondary amine - Carbonitrile - Nitrile - Amine - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Organooxygen compound - Organopnictogen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds).
• 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: 342.400 g/mol
• XLogP3: 5.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 342.148 Da
• Monoisotopic Mass: 342.148 Da
• Topological Polar Surface Area: 62.400 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 523.000
• 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