5-Amino-2-isopropyl-1H-imidazole-4-carboxamide - ≥97% , CAS No.227078-19-5

CAS: 227078-19-5 Cat. No.: A1358523 Molecular Weight: 168.2 PubChem CID: 11205998

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: CC(C)C1=NC(=C(N1)C(=O)N)N
• IUPAC Name: 4-amino-2-propan-2-yl-1H-imidazole-5-carboxamide
• InChIKey: QKQLQQHDKJCDIK-UHFFFAOYSA-N
• INCHI: 1S/C7H12N4O/c1-3(2)7-10-4(6(9)12)5(8)11-7/h3H,8H2,1-2H3,(H2,9,12)(H,10,11)
• Isomeric SMILES: CC(C)C1=NC(=C(N1)C(=O)N)N
• PubChem CID: 11205998
• Molecular Weight: 168.2

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Imidazoles
        • Level5 Substituted imidazoles
          • Level6 Trisubstituted imidazoles
            • Level7 2,4,5-trisubstituted imidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Imidazoles
• Intermediate Tree Nodes: Substituted imidazoles - Trisubstituted imidazoles
• Direct Parent: 2,4,5-trisubstituted imidazoles
• Alternative Parents: 2-heteroaryl carboxamides Carbonylimidazoles Imidolactams Aminoimidazoles Vinylogous amides Heteroaromatic compounds Primary carboxylic acid amides Amino acids and derivatives Azacyclic compounds Primary amines Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-heteroaryl carboxamide - 2,4,5-trisubstituted-imidazole - Imidazole-4-carbonyl group - Aminoimidazole - Imidolactam - Vinylogous amide - Heteroaromatic compound - Primary carboxylic acid amide - Carboxamide group - Amino acid or derivatives - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic oxygen compound - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 2,4,5-trisubstituted imidazoles. These are imidazoles in which the imidazole ring is substituted at positions 2, 4, 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: 168.200 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 168.101 Da
• Monoisotopic Mass: 168.101 Da
• Topological Polar Surface Area: 97.800 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 182.000
• 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