6-Cyanoimidazo(1,2-a)pyridine-3-carboxylic acid - ≥97% , CAS No.1019021-71-6

CAS: 1019021-71-6 Cat. No.: C1353501 Molecular Weight: 187.15 EC Number: 843-873-0

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC2=NC=C(N2C=C1C#N)C(=O)O
• IUPAC Name: 6-cyanoimidazo[1,2-a]pyridine-3-carboxylic acid
• InChIKey: KJJRPCOIOHRNOH-UHFFFAOYSA-N
• INCHI: 1S/C9H5N3O2/c10-3-6-1-2-8-11-4-7(9(13)14)12(8)5-6/h1-2,4-5H,(H,13,14)
• Molecular Weight: 187.15

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Imidazopyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Imidazopyridines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Imidazopyridines
• Alternative Parents: Imidazo[1,2-a]pyridines Carbonylimidazoles Pyridines and derivatives N-substituted imidazoles Heteroaromatic compounds Nitriles Carboxylic acids Azacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Imidazo[1,2-a]pyridine - Imidazopyridine - Imidazole-4-carbonyl group - Pyridine - N-substituted imidazole - Azole - Imidazole - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Azacycle - Nitrile - Carbonitrile - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Cyanide - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 187.150 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 187.038 Da
• Monoisotopic Mass: 187.038 Da
• Topological Polar Surface Area: 78.400 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 296.000
• 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