(3-Methoxy-4-(4-Methyl-1H-Imidazol-1-Yl)Phenyl)Methanol - ≥95% , CAS No.1017789-63-7

CAS: 1017789-63-7 Cat. No.: P731630 PubChem CID: 27282444

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: CC1=CN(C=N1)C2=C(C=C(C=C2)CO)OC
• IUPAC Name: [3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methanol
• InChIKey: WJPVRAIPKWEAHT-UHFFFAOYSA-N
• INCHI: 1S/C12H14N2O2/c1-9-6-14(8-13-9)11-4-3-10(7-15)5-12(11)16-2/h3-6,8,15H,7H2,1-2H3
• Isómeros SMILES: CC1=CN(C=N1)C2=C(C=C(C=C2)CO)OC
• PubChem CID: 27282444

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azoles
• Subclass: Imidazoles
• Intermediate Tree Nodes: Substituted imidazoles
• Direct Parent: Phenylimidazoles
• Alternative Parents: Methoxyanilines Phenoxy compounds Methoxybenzenes Benzyl alcohols Anisoles Alkyl aryl ethers N-substituted imidazoles Heteroaromatic compounds Azacyclic compounds Primary alcohols Organonitrogen compounds Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1-phenylimidazole - Methoxyaniline - Anisole - Benzyl alcohol - Phenol ether - Phenoxy compound - Methoxybenzene - Alkyl aryl ether - Benzenoid - N-substituted imidazole - Monocyclic benzene moiety - Heteroaromatic compound - Ether - Azacycle - Aromatic alcohol - Primary alcohol - Organic nitrogen compound - Alcohol - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteromonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 218.250 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 218.106 Da
• Monoisotopic Mass: 218.106 Da
• Topological Polar Surface Area: 47.300 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 225.000
• 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