2-(5-Fluoro-1,3-benzothiazol-2-yl)ethan-1-amine - ≥95% , CAS No.1096279-13-8

CAS: 1096279-13-8 Cat. No.: F988664 Peso molecular: 196.250

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=C1F)N=C(S2)CCN
• IUPAC Name: 2-(5-fluoro-1,3-benzothiazol-2-yl)ethanamine
• InChIKey: SWMGULDQJVXPTD-UHFFFAOYSA-N
• INCHI: 1S/C9H9FN2S/c10-6-1-2-8-7(5-6)12-9(13-8)3-4-11/h1-2,5H,3-4,11H2
• Peso molecular: 196.250

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzothiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzothiazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzothiazoles
• Alternative Parents: 2-arylethylamines Aralkylamines Benzenoids Aryl fluorides Thiazoles Heteroaromatic compounds Azacyclic compounds Organofluorides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,3-benzothiazole - 2-arylethylamine - Aralkylamine - Aryl fluoride - Aryl halide - Benzenoid - Azole - Heteroaromatic compound - Thiazole - Azacycle - Organonitrogen compound - Organofluoride - Organohalogen compound - Primary aliphatic amine - Amine - Hydrocarbon derivative - Primary amine - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur 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: 196.250 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 196.047 Da
• Monoisotopic Mass: 196.047 Da
• Topological Polar Surface Area: 67.200 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 179.000
• 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