3,5-Di(1H-imidazol-1-yl)benzoic acid - ≥98% , CAS No.1199574-21-4

CAS: 1199574-21-4 Cat. No.: D1240041 Molecular Weight: 254.24 PubChem CID: 102165033

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CN(C=N1)C2=CC(=CC(=C2)C(=O)O)N3C=CN=C3
• IUPAC Name: 3,5-di(imidazol-1-yl)benzoic acid
• InChIKey: YVDHOUKRHSCBOE-UHFFFAOYSA-N
• INCHI: 1S/C13H10N4O2/c18-13(19)10-5-11(16-3-1-14-8-16)7-12(6-10)17-4-2-15-9-17/h1-9H,(H,18,19)
• Isomeric SMILES: C1=CN(C=N1)C2=CC(=CC(=C2)C(=O)O)N3C=CN=C3
• PubChem CID: 102165033
• Molecular Weight: 254.24

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Imidazoles
• Intermediate Tree Nodes: Substituted imidazoles
• Direct Parent: Phenylimidazoles
• Alternative Parents: Benzoic acids Imidazolyl carboxylic acids and derivatives Benzoyl derivatives N-substituted imidazoles Heteroaromatic compounds Carboxylic acids Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1-phenylimidazole - Benzoic acid or derivatives - Benzoic acid - Benzoyl - Imidazolyl carboxylic acid derivative - Monocyclic benzene moiety - Benzenoid - N-substituted imidazole - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylimidazoles. These are polycyclic aromatic compounds containing a benzene ring linked to an imidazole ring through a CC or CN bond.
• 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: 254.240 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 254.08 Da
• Monoisotopic Mass: 254.08 Da
• Topological Polar Surface Area: 72.900 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 315.000
• 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