2-(5-Tetrazolyl)ethanamine - ≥95% , CAS No.31602-64-9

CAS: 31602-64-9 Cat. No.: E728077 Peso molecular: 113.12

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: C(CN)C1=NNN=N1
• IUPAC Name: 2-(2H-tetrazol-5-yl)ethanamine
• InChIKey: MZYXHLMULHPGKX-UHFFFAOYSA-N
• INCHI: 1S/C3H7N5/c4-2-1-3-5-7-8-6-3/h1-2,4H2,(H,5,6,7,8)
• Isómeros SMILES: C(CN)C1=NNN=N1
• Peso molecular: 113.12
• Reaxy-Rn: 14496043
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14496043&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Clase Organonitrogen compounds
      • Subclass Amines
        • Level5 Primary amines
          • Level6 2-arylethylamines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Clase: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Primary amines
• Direct Parent: 2-arylethylamines
• Alternative Parents: Aralkylamines Tetrazoles Heteroaromatic compounds Azacyclic compounds Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-arylethylamine - Aralkylamine - Heteroaromatic compound - Tetrazole - Azole - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Primary aliphatic amine - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 2-arylethylamines. These are primary amines that have the general formula RCCNH2, where R is an organic 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

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 113.120 g/mol
• XLogP3: -1.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 113.07 Da
• Monoisotopic Mass: 113.07 Da
• Topological Polar Surface Area: 80.500 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 64.700
• 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