5-(Aminomethyl)benzo[d]isoxazol-3-amine - ≥95% , CAS No.368426-89-5

CAS: 368426-89-5 Cat. No.: B731169 PubChem CID: 23551884

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: C1=CC2=C(C=C1CN)C(=NO2)N
• IUPAC Name: 5-(aminomethyl)-1,2-benzoxazol-3-amine
• InChIKey: YYWMOSYJDKAWRX-UHFFFAOYSA-N
• INCHI: 1S/C8H9N3O/c9-4-5-1-2-7-6(3-5)8(10)11-12-7/h1-3H,4,9H2,(H2,10,11)
• Isómeros SMILES: C1=CC2=C(C=C1CN)C(=NO2)N
• CAS alternativo: 368426-89-5
• PubChem CID: 23551884

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzisoxazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzisoxazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzisoxazoles
• Alternative Parents: Aralkylamines Imidolactams Benzenoids Isoxazoles Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Organooxygen compounds Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzisoxazole - Aralkylamine - Benzenoid - Imidolactam - Azole - Isoxazole - Heteroaromatic compound - Azacycle - Oxacycle - Hydrocarbon derivative - Organic oxygen compound - Primary amine - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Organic nitrogen compound - Amine - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzisoxazoles. These are aromatic compounds containing a benzene ring fused to an isoxazole ring. Isoxazole is five-membered ring with three carbon atoms, and an oxygen atom next to a nitrogen atom.
• 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: 163.180 g/mol
• XLogP3: 0.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 163.075 Da
• Monoisotopic Mass: 163.075 Da
• Topological Polar Surface Area: 78.100 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 164.000
• 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