2-(Chloromethyl)imidazo[1，2-a]pyridine-6-carbonitrile - ≥95% , CAS No.885275-72-9

CAS: 885275-72-9 Cat. No.: I692505 Peso molecular: 191.62 PubChem CID: 55255292

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: C1=CC2=NC(=CN2C=C1C#N)CCl
• IUPAC Name: 2-(chloromethyl)imidazo[1,2-a]pyridine-6-carbonitrile
• InChIKey: TVHZJWABGHPMQH-UHFFFAOYSA-N
• INCHI: 1S/C9H6ClN3/c10-3-8-6-13-5-7(4-11)1-2-9(13)12-8/h1-2,5-6H,3H2
• Isómeros SMILES: C1=CC2=NC(=CN2C=C1C#N)CCl
• PubChem CID: 55255292
• Peso molecular: 191.62

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Imidazopyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Imidazopyridines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Imidazopyridines
• Alternative Parents: Imidazo[1,2-a]pyridines Pyridines and derivatives N-substituted imidazoles Heteroaromatic compounds Nitriles Azacyclic compounds Organochlorides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Imidazo[1,2-a]pyridine - Imidazopyridine - N-substituted imidazole - Pyridine - Azole - Imidazole - Heteroaromatic compound - Azacycle - Carbonitrile - Nitrile - Alkyl halide - Alkyl chloride - Hydrocarbon derivative - Cyanide - Organic nitrogen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as imidazopyridines. These are organic polycyclic compounds containing an imidazole ring fused to a pyridine ring. Imidazole is 5-membered ring consisting of three carbon atoms, and two nitrogen centers at the 1- and 3-positions. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center.
• 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: 191.620 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 191.025 Da
• Monoisotopic Mass: 191.025 Da
• Topological Polar Surface Area: 41.100 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 234.000
• 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