2-Bromo-1-methyl-1H-imidazole-4-carboxylic acid - ≥97% , CAS No.852181-03-4

CAS: 852181-03-4 Cat. No.: B733117 Molecular Weight: 205.01 PubChem CID: 51063808

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CN1C=C(N=C1Br)C(=O)O
• IUPAC Name: 2-bromo-1-methylimidazole-4-carboxylic acid
• InChIKey: DYHJNZNZJCTGGW-UHFFFAOYSA-N
• INCHI: 1S/C5H5BrN2O2/c1-8-2-3(4(9)10)7-5(8)6/h2H,1H3,(H,9,10)
• Isomeric SMILES: CN1C=C(N=C1Br)C(=O)O
• PubChem CID: 51063808
• Molecular Weight: 205.01

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Imidazoles
        • Level5 Substituted imidazoles
          • Level6 Trisubstituted imidazoles
            • Level7 1,2,4-trisubstituted imidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Imidazoles
• Intermediate Tree Nodes: Substituted imidazoles - Trisubstituted imidazoles
• Direct Parent: 1,2,4-trisubstituted imidazoles
• Alternative Parents: Carbonylimidazoles N-substituted imidazoles Aryl bromides Vinylogous amides Heteroaromatic compounds Carboxylic acids Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1,2,4-trisubstituted-imidazole - Imidazole-4-carbonyl group - Aryl bromide - Aryl halide - N-substituted imidazole - Heteroaromatic compound - Vinylogous amide - Carboxylic acid derivative - Carboxylic acid - Azacycle - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organobromide - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 1,2,4-trisubstituted imidazoles. These are imidazoles in which the imidazole ring is substituted at positions 1, 2, and 3.
• 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: 205.010 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 203.953 Da
• Monoisotopic Mass: 203.953 Da
• Topological Polar Surface Area: 55.100 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 153.000
• 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