Isomazole - ≥95% , CAS No.86315-52-8

CAS: 86315-52-8 Cat. No.: I1065321 Fórmula: C₁₄H₁₃N₃O₂S Peso molecular: 287.340

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificações e pureza

≥95%

Condições de armazenamento de armazenamento

Room temperature

Tipo de ação

INHIBITOR

Pureza

≥95%

Nomes e identificadores

• Sorrisos canónicos: COC1=C(C=CC(=C1)S(=O)C)C2=NC3=C(N2)C=NC=C3
• IUPAC Name: 2-(2-methoxy-4-methylsulfinylphenyl)-3H-imidazo[4,5-c]pyridine
• InChIKey: JQUKCPUPFALELS-UHFFFAOYSA-N
• INCHI: 1S/C14H13N3O2S/c1-19-13-7-9(20(2)18)3-4-10(13)14-16-11-5-6-15-8-12(11)17-14/h3-8H,1-2H3,(H,16,17)
• Peso molecular: 287.340

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Azoles
• Subclass: Imidazoles
• Intermediate Tree Nodes: Substituted imidazoles
• Direct Parent: Phenylimidazoles
• Alternative Parents: Phenyl sulfoxides Imidazo-[4,5-c]pyridines Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers Pyridines and derivatives Heteroaromatic compounds Sulfoxides Sulfinyl compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2-phenylimidazole - Phenyl sulfoxide - Imidazopyridine - Imidazo-[4,5-c]pyridine - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Pyridine - Heteroaromatic compound - Sulfoxide - Sulfinyl compound - Azacycle - Ether - Organic nitrogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descrição: 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

Propriedades químicas e físicas

• Peso molecular: 287.340 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 287.073 Da
• Monoisotopic Mass: 287.073 Da
• Topological Polar Surface Area: 87.100 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 368.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1