6-Bromo-2-pyrrolidin-1-yl-1,3-benzothiazole - ≥98% , CAS No.863001-18-7

CAS: 863001-18-7 Cat. No.: B1319553 Peso molecular: 283.19

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: C1CCN(C1)C2=NC3=C(S2)C=C(C=C3)Br
• IUPAC Name: 6-bromo-2-pyrrolidin-1-yl-1,3-benzothiazole
• InChIKey: AYAVCCOKMKNKNY-UHFFFAOYSA-N
• INCHI: 1S/C11H11BrN2S/c12-8-3-4-9-10(7-8)15-11(13-9)14-5-1-2-6-14/h3-4,7H,1-2,5-6H2
• Peso molecular: 283.19

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: Dialkylarylamines Benzenoids Aryl bromides 2-amino-1,3-thiazoles Pyrrolidines Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,3-benzothiazole - Dialkylarylamine - Aryl bromide - Aryl halide - Benzenoid - 1,3-thiazol-2-amine - Azole - Pyrrolidine - Thiazole - Heteroaromatic compound - Azacycle - Organonitrogen compound - Organobromide - Organohalogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organopnictogen 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: 283.190 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 281.983 Da
• Monoisotopic Mass: 281.983 Da
• Topological Polar Surface Area: 44.400 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 233.000
• 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