1,2-Dimethyl-1H-imidazole-5-methanamine - ≥95% , CAS No.87786-09-2

CAS: 87786-09-2 Cat. No.: D1305310 EC Number: 858-955-1 PubChem CID: 13062778

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=NC=C(N1C)CN
• IUPAC Name: (2,3-dimethylimidazol-4-yl)methanamine
• InChIKey: YGAHXOAPDMHPMD-UHFFFAOYSA-N
• INCHI: 1S/C6H11N3/c1-5-8-4-6(3-7)9(5)2/h4H,3,7H2,1-2H3
• Isomeric SMILES: CC1=NC=C(N1C)CN
• Alternate CAS: 87786-09-2
• PubChem CID: 13062778

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Imidazoles
        • Level5 Substituted imidazoles
          • Level6 Trisubstituted imidazoles
            • Level7 1,2,5-trisubstituted imidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Imidazoles
• Intermediate Tree Nodes: Substituted imidazoles - Trisubstituted imidazoles
• Direct Parent: 1,2,5-trisubstituted imidazoles
• Alternative Parents: Aralkylamines N-substituted imidazoles Heteroaromatic compounds Azacyclic compounds Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1,2,5-trisubstituted-imidazole - Aralkylamine - N-substituted imidazole - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Primary aliphatic amine - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 1,2,5-trisubstituted imidazoles. These are imidazoles in which the imidazole ring is substituted at positions 1, 2, and 5.
• 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: 125.170 g/mol
• XLogP3: -0.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 125.095 Da
• Monoisotopic Mass: 125.095 Da
• Topological Polar Surface Area: 43.800 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 94.300
• 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