3-(Imidazo[1,2-a]pyridin-6-yl)-3-oxopropanenitrile - ≥96% , CAS No.948883-29-2

CAS: 948883-29-2 Cat. No.: I1061180 Peso molecular: 185.18 PubChem CID: 53350381

GRADE & PURITY ≥96%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥96%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥96%

Nombres e identificadores

• Sonrisas canónicas: C1=CC2=NC=CN2C=C1C(=O)CC#N
• IUPAC Name: 3-imidazo[1,2-a]pyridin-6-yl-3-oxopropanenitrile
• InChIKey: MTERNIBSEZLQFD-UHFFFAOYSA-N
• INCHI: 1S/C10H7N3O/c11-4-3-9(14)8-1-2-10-12-5-6-13(10)7-8/h1-2,5-7H,3H2
• Isómeros SMILES: C1=CC2=NC=CN2C=C1C(=O)CC#N
• PubChem CID: 53350381
• Peso molecular: 185.18

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 Aryl alkyl ketones Pyridines and derivatives N-substituted imidazoles Vinylogous amides Heteroaromatic compounds Nitriles Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Imidazopyridine - Imidazo[1,2-a]pyridine - Aryl ketone - Aryl alkyl ketone - N-substituted imidazole - Pyridine - Imidazole - Heteroaromatic compound - Vinylogous amide - Azole - Ketone - Azacycle - Carbonitrile - Nitrile - Cyanide - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organopnictogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - 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: 185.180 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 185.059 Da
• Monoisotopic Mass: 185.059 Da
• Topological Polar Surface Area: 58.200 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 280.000
• 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