7-Bromo-5-nitrobenzo[d]thiazol-6-amine , CAS No.196205-21-7

CAS: 196205-21-7 Cat. No.: B1326981 Peso molecular: 274.1 PubChem CID: 22728034

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: C1=C2C(=C(C(=C1[N+](=O)[O-])N)Br)SC=N2
• IUPAC Name: 7-bromo-5-nitro-1,3-benzothiazol-6-amine
• InChIKey: NVXDYNIBCZCOLX-UHFFFAOYSA-N
• INCHI: 1S/C7H4BrN3O2S/c8-5-6(9)4(11(12)13)1-3-7(5)14-2-10-3/h1-2H,9H2
• Isómeros SMILES: C1=C2C(=C(C(=C1[N+](=O)[O-])N)Br)SC=N2
• PubChem CID: 22728034
• Peso molecular: 274.1

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: Nitroaromatic compounds 2-bromoanilines Aryl bromides Thiazoles Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Primary amines Organobromides Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,3-benzothiazole - Nitroaromatic compound - 2-bromoaniline - Aryl bromide - Aryl halide - Benzenoid - Azole - Heteroaromatic compound - Thiazole - Organic nitro compound - C-nitro compound - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Amine - Primary amine - Organonitrogen compound - Organobromide - Organic zwitterion - Organohalogen compound - Organic salt - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - 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: 274.100 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 272.921 Da
• Monoisotopic Mass: 272.921 Da
• Topological Polar Surface Area: 113.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 250.000
• 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