1-Benzoyl-6-bromo-7-azaindole - ≥97% , CAS No.143468-12-6

CAS: 143468-12-6 Cat. No.: B728191 Peso molecular: 301.14 PubChem CID: 15013893

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Propiedades del producto

• ALogP: 3.8

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C(C=C1)C(=O)N2C=CC3=C2N=C(C=C3)Br
• IUPAC Name: (6-bromopyrrolo[2,3-b]pyridin-1-yl)-phenylmethanone
• InChIKey: KYNMLVATSZKHBD-UHFFFAOYSA-N
• INCHI: 1S/C14H9BrN2O/c15-12-7-6-10-8-9-17(13(10)16-12)14(18)11-4-2-1-3-5-11/h1-9H
• Isómeros SMILES: C1=CC=C(C=C1)C(=O)N2C=CC3=C2N=C(C=C3)Br
• PubChem CID: 15013893
• Peso molecular: 301.14

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyrrolopyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyrrolopyridines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrrolopyridines
• Alternative Parents: Benzoic acids and derivatives Benzoyl derivatives 2-halopyridines Substituted pyrroles Aryl bromides Heteroaromatic compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzoic acid or derivatives - Pyrrolopyridine - Benzoyl - 2-halopyridine - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Pyridine - Benzenoid - Substituted pyrrole - Heteroaromatic compound - Pyrrole - Azacycle - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - 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 pyrrolopyridines. These are compounds containing a pyrrolopyridine moiety, which consists of a pyrrole ring fused to a pyridine. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center.
• 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: 301.140 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 299.99 Da
• Monoisotopic Mass: 299.99 Da
• Topological Polar Surface Area: 34.900 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 317.000
• 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