5-Amino-4-cyano-1-methylimidazole - ≥97% , CAS No.27700-58-9

CAS: 27700-58-9 Cat. No.: A725467 Peso molecular: 122.13 Número EC: 867-188-1 PubChem CID: 11051635

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Propiedades del producto

• ALogP: 0.3

Nombres e identificadores

• Sonrisas canónicas: CN1C=NC(=C1N)C#N
• IUPAC Name: 5-amino-1-methylimidazole-4-carbonitrile
• InChIKey: ASXOWXJOPXMTKT-UHFFFAOYSA-N
• INCHI: 1S/C5H6N4/c1-9-3-8-4(2-6)5(9)7/h3H,7H2,1H3
• Isómeros SMILES: CN1C=NC(=C1N)C#N
• PubChem CID: 11051635
• Peso molecular: 122.13

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Azoles
      • Subclass Imidazoles
        • Level5 Substituted imidazoles
          • Level6 Aminoimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azoles
• Subclass: Imidazoles
• Intermediate Tree Nodes: Substituted imidazoles
• Direct Parent: Aminoimidazoles
• Alternative Parents: N-substituted imidazoles Heteroaromatic compounds Nitriles Azacyclic compounds Primary amines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-substituted imidazole - Aminoimidazole - Heteroaromatic compound - Azacycle - Nitrile - Carbonitrile - Organic nitrogen compound - Cyanide - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Amine - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as aminoimidazoles. These are organic compounds containing an amino group linked to an imidazole ring.
• 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

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 122.130 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 122.059 Da
• Monoisotopic Mass: 122.059 Da
• Topological Polar Surface Area: 67.600 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 146.000
• 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