Isomazole - ≥95% , CAS No.86315-52-8

CAS: 86315-52-8 Cat. No.: I1065321 分子式: C₁₄H₁₃N₃O₂S 分子量: 287.340

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

仕様と純度

≥95%

保管条件

Room temperature

アクションタイプ

INHIBITOR

純度

≥95%

名前と識別子

• カノニカル・スマイル: 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)
• 分子量: 287.340

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: 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
• 説明: 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

化学的性質と物理的性質

• 分子量: 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