4-(3-bromo-1H-1,2,4-triazol-5-yl)morpholine , CAS No.91821548

CAS: 91821548 Cat. No.: B954876 Peso molecular: 233.070

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1COCCN1C2=NNC(=N2)Br
• IUPAC Name: 4-(5-bromo-1H-1,2,4-triazol-3-yl)morpholine
• InChIKey: JSTWLMMBRYRESQ-UHFFFAOYSA-N
• INCHI: 1S/C6H9BrN4O/c7-5-8-6(10-9-5)11-1-3-12-4-2-11/h1-4H2,(H,8,9,10)
• Peso molecular: 233.070

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Clase Organonitrogen compounds
      • Subclass Amines
        • Level5 Tertiary amines
          • Level6 Tertiary alkylarylamines
            • Level7 Dialkylarylamines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Clase: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Tertiary amines - Tertiary alkylarylamines
• Direct Parent: Dialkylarylamines
• Alternative Parents: Morpholines Aryl bromides Triazoles Heteroaromatic compounds Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Dialkylarylamine - Aryl bromide - Aryl halide - Morpholine - Oxazinane - Heteroaromatic compound - Azole - 1,2,4-triazole - Oxacycle - Dialkyl ether - Ether - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organohalogen compound - Organobromide - Organooxygen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as dialkylarylamines. These are aliphatic aromatic amines in which the amino group is linked to two aliphatic chains and one aromatic group.
• 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: 233.070 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 231.996 Da
• Monoisotopic Mass: 231.996 Da
• Topological Polar Surface Area: 54.000 Ų
• Heavy Atom Count: 12
• 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: 1