(4-(1H-imidazol-4-yl)phenyl)methanamine dihydrochloride - ≥97% , CAS No.1187929-18-5

CAS: 1187929-18-5 Cat. No.: H1253959 Molecular Weight: 246.13 EC Number: 832-019-2 PubChem CID: 53407830

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1CN)C2=CN=CN2.Cl.Cl
• IUPAC Name: [4-(1H-imidazol-5-yl)phenyl]methanamine;dihydrochloride
• InChIKey: XYSOBYOYMYBYTG-UHFFFAOYSA-N
• INCHI: 1S/C10H11N3.2ClH/c11-5-8-1-3-9(4-2-8)10-6-12-7-13-10;;/h1-4,6-7H,5,11H2,(H,12,13);2*1H
• Isomeric SMILES: C1=CC(=CC=C1CN)C2=CN=CN2.Cl.Cl
• PubChem CID: 53407830
• Molecular Weight: 246.13

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: Phenylmethylamines Benzylamines Aralkylamines Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Monoalkylamines Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 5-phenylimidazole - 4-phenylimidazole - Benzylamine - Phenylmethylamine - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Azacycle - Amine - Primary amine - Hydrochloride - Hydrocarbon derivative - Organonitrogen compound - Primary aliphatic amine - Organopnictogen compound - Organic nitrogen 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: 246.130 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 245.049 Da
• Monoisotopic Mass: 245.049 Da
• Topological Polar Surface Area: 54.700 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 152.000
• 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: 3

XLogP3