6-Bromo-3-chloropyrazolo[1,5-a]pyrimidine-2-carboxylic acid , CAS No.499190-16-8

CAS: 499190-16-8 Cat. No.: B1350775 Peso molecular: 276.48 PubChem CID: 3517850

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: C1=C(C=NC2=C(C(=NN21)C(=O)O)Cl)Br
• IUPAC Name: 6-bromo-3-chloropyrazolo[1,5-a]pyrimidine-2-carboxylic acid
• InChIKey: SJPCXFJYCLTDKK-UHFFFAOYSA-N
• INCHI: 1S/C7H3BrClN3O2/c8-3-1-10-6-4(9)5(7(13)14)11-12(6)2-3/h1-2H,(H,13,14)
• Isómeros SMILES: C1=C(C=NC2=C(C(=NN21)C(=O)O)Cl)Br
• PubChem CID: 3517850
• Peso molecular: 276.48

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyrazolopyrimidines
      • Subclass Pyrazolo[1,5-a]pyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyrazolopyrimidines
• Subclass: Pyrazolo[1,5-a]pyrimidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrazolo[1,5-a]pyrimidines
• Alternative Parents: Pyrazole carboxylic acids and derivatives Halopyrimidines Aryl chlorides Aryl bromides Vinylogous halides Heteroaromatic compounds Carboxylic acids Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrazolo[1,5-a]pyrimidine - Pyrazole-3-carboxylic acid or derivatives - Pyrazole-5-carboxylic acid or derivatives - Halopyrimidine - Aryl bromide - Aryl chloride - Aryl halide - Pyrimidine - Azole - Heteroaromatic compound - Vinylogous halide - Pyrazole - Carboxylic acid derivative - Carboxylic acid - Azacycle - Organobromide - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organochloride - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as pyrazolo[1,5-a]pyrimidines. These are aromatic heterocyclic compounds containing a pyrazolo[3,4-d]pyrimidine ring system, which consists of a pyrazole ring fused to and sharing exactly one nitrogen atom with a pyrimidine ring.
• 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: 276.470 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 274.91 Da
• Monoisotopic Mass: 274.91 Da
• Topological Polar Surface Area: 67.500 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 255.000
• 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