4-Amino-1H-imidazole-5-carbonitrile - ≥98% , CAS No.5098-11-3

CAS: 5098-11-3 Cat. No.: A151398 Molecular Weight: 108.1 EC Number: 225-816-6

GRADE & PURITY ≥98%

Synonyms

5-Amino-1H-imidazole-4-carbonitrile # | Imidazole-4-carbonitrile, 5-amino- | TS-01531 | 5-Amino-4-imidazolecarbonitrile | EINECS 225-816-6 | NSC 139091 | NSC-271740 | 4-Amino-1H-imidazole-5-carbonitrile | FT-0620005 | NSC 14294 | DTXSID90198980 | 5-Cyano-

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Synonyms

5-Amino-1H-imidazole-4-carbonitrile # | Imidazole-4-carbonitrile, 5-amino- | TS-01531 | 5-Amino-4-imidazolecarbonitrile | EINECS 225-816-6 | NSC 139091 | NSC-271740 | 4-Amino-1H-imidazole-5-carbonitrile | FT-0620005 | NSC 14294 | DTXSID90198980 | 5-Cyano-

Specifications & Purity

≥98%

Storage

Room temperature, Argon charged

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488185622
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488185622
• Canonical Smiles: C1=NC(=C(N1)C#N)N
• IUPAC Name: 4-amino-1H-imidazole-5-carbonitrile
• InChIKey: XEPBRDBFOSKYCF-UHFFFAOYSA-N
• INCHI: 1S/C4H4N4/c5-1-3-4(6)8-2-7-3/h2H,6H2,(H,7,8)
• Isomeric SMILES: C1=NC(=C(N1)C#N)N
• Molecular Weight: 108.1
• Reaxy-Rn: 775045
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=775045&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Imidazoles
• Intermediate Tree Nodes: Substituted imidazoles
• Direct Parent: Aminoimidazoles
• Alternative Parents: Imidolactams Heteroaromatic compounds Nitriles Azacyclic compounds Primary amines Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Imidolactam - Aminoimidazole - Heteroaromatic compound - Azacycle - Nitrile - Carbonitrile - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Amine - Aromatic heteromonocyclic compound
• Description: 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

Chemical and Physical Properties

• Solubility: Soluble in Methanol
• Sensitivity: Moisture sensitive；
• Melt Point(°C): 131 °C
• Molecular Weight: 108.100 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 108.044 Da
• Monoisotopic Mass: 108.044 Da
• Topological Polar Surface Area: 78.500 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 123.000
• 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