GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=CC=C1C2=C(SC(=N2)N)Br)Cl
• IUPAC Name: 5-bromo-4-(4-chlorophenyl)-1,3-thiazol-2-amine
• InChIKey: QQFVAFAGXZKYMW-UHFFFAOYSA-N
• INCHI: 1S/C9H6BrClN2S/c10-8-7(13-9(12)14-8)5-1-3-6(11)4-2-5/h1-4H,(H2,12,13)
• Peso molecular: 289.58

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Azoles
      • Subclass Thiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azoles
• Subclass: Thiazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: 2,4,5-trisubstituted thiazoles
• Alternative Parents: Chlorobenzenes Aryl chlorides Aryl bromides 2-amino-1,3-thiazoles Heteroaromatic compounds Azacyclic compounds Primary amines Organochlorides Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2,4,5-trisubstituted 1,3-thiazole - Chlorobenzene - Halobenzene - Aryl bromide - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - 1,3-thiazol-2-amine - Heteroaromatic compound - Azacycle - Organobromide - Organohalogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organochloride - Organonitrogen compound - Primary amine - Amine - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 2,4,5-trisubstituted thiazoles. These are compounds containing a thiazole ring substituted at positions 2, 4 and 5 only.
• 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: 289.580 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 287.912 Da
• Monoisotopic Mass: 287.912 Da
• Topological Polar Surface Area: 67.200 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 199.000
• 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