2-(4-Methoxyphenyl)imidazo[1,2-a]pyridin-3-amine , CAS No.80493-71-6

CAS: 80493-71-6 Cat. No.: M1055530 Molecular Weight: 239.270

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=CC=C(C=C1)C2=C(N3C=CC=CC3=N2)N
• IUPAC Name: 2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-3-amine
• InChIKey: ITUOXVCQWLKCGP-UHFFFAOYSA-N
• INCHI: 1S/C14H13N3O/c1-18-11-7-5-10(6-8-11)13-14(15)17-9-3-2-4-12(17)16-13/h2-9H,15H2,1H3
• Molecular Weight: 239.270

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Imidazoles
        • Level5 Substituted imidazoles
          • Level6 Phenylimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Imidazoles
• Intermediate Tree Nodes: Substituted imidazoles
• Direct Parent: Phenylimidazoles
• Alternative Parents: Imidazopyridines Imidazo[1,2-a]pyridines Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers Pyridines and derivatives N-substituted imidazoles Aminoimidazoles Heteroaromatic compounds Azacyclic compounds Primary amines Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 4-phenylimidazole - 5-phenylimidazole - Imidazo[1,2-a]pyridine - Imidazopyridine - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Alkyl aryl ether - Aminoimidazole - Monocyclic benzene moiety - N-substituted imidazole - Benzenoid - Pyridine - Heteroaromatic compound - Azacycle - Ether - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Amine - Primary amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylimidazoles. These are polycyclic aromatic compounds containing a benzene ring linked to an imidazole ring through a CC or CN bond.
• 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: 239.270 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 239.106 Da
• Monoisotopic Mass: 239.106 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 278.000
• 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