4-(1H-Imidazol-4-yl)aniline - ≥95% , CAS No.29528-28-7

CAS: 29528-28-7 Cat. No.: A699290 Molecular Weight: 159.19 EC Number: 854-291-1 PubChem CID: 910176

GRADE & PURITY ≥95%

Synonyms

4-(1H-Imidazol-4-Yl)Aniline | [4-(3H-Imidazol-4-Yl)Phenyl]Amine | Zinc00493075 | Oprea1_670733 | 4-(1H-imidazol-4-yl)benzenamine | Benzenamine,4-(1H-imidazol-5-yl)-

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

4-(1H-Imidazol-4-Yl)Aniline | [4-(3H-Imidazol-4-Yl)Phenyl]Amine | Zinc00493075 | Oprea1_670733 | 4-(1H-imidazol-4-yl)benzenamine | Benzenamine, 4-(1H-imidazol-5-yl)-

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Protected from light, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1C2=CN=CN2)N
• IUPAC Name: 4-(1H-imidazol-5-yl)aniline
• InChIKey: CENKJXADYBDCLM-UHFFFAOYSA-N
• INCHI: 1S/C9H9N3/c10-8-3-1-7(2-4-8)9-5-11-6-12-9/h1-6H,10H2,(H,11,12)
• Isomeric SMILES: C1=CC(=CC=C1C2=CN=CN2)N
• PubChem CID: 910176
• Molecular Weight: 159.19

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: Aniline and substituted anilines Heteroaromatic compounds Azacyclic compounds Primary amines Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 4-phenylimidazole - 5-phenylimidazole - Aniline or substituted anilines - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Azacycle - 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 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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: light sensitive
• Molecular Weight: 159.190 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 159.08 Da
• Monoisotopic Mass: 159.08 Da
• Topological Polar Surface Area: 54.700 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 141.000
• 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