2-Butyl-5-chloro-1H-imidazole-4-carboxylic acid - ≥95% , CAS No.149968-28-5

CAS: 149968-28-5 Cat. No.: B726274 PubChem CID: 11788921

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CCCCC1=NC(=C(N1)Cl)C(=O)O
• IUPAC Name: 2-butyl-5-chloro-1H-imidazole-4-carboxylic acid
• InChIKey: FETCESOEGZHHTR-UHFFFAOYSA-N
• INCHI: 1S/C8H11ClN2O2/c1-2-3-4-5-10-6(8(12)13)7(9)11-5/h2-4H2,1H3,(H,10,11)(H,12,13)
• Isómeros SMILES: CCCCC1=NC(=C(N1)Cl)C(=O)O
• PubChem CID: 11788921

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azoles
• Subclass: Imidazoles
• Intermediate Tree Nodes: Substituted imidazoles - Trisubstituted imidazoles
• Direct Parent: 2,4,5-trisubstituted imidazoles
• Alternative Parents: Carbonylimidazoles Aryl chlorides Vinylogous halides Vinylogous amides Heteroaromatic compounds Carboxylic acids Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2,4,5-trisubstituted-imidazole - Imidazole-4-carbonyl group - Aryl chloride - Aryl halide - Heteroaromatic compound - Vinylogous halide - Vinylogous amide - Carboxylic acid derivative - Carboxylic acid - Azacycle - Organochloride - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 202.640 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 202.051 Da
• Monoisotopic Mass: 202.051 Da
• Topological Polar Surface Area: 66.000 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 189.000
• 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