3-bromo-6-methyl-5H,6H,7H-pyrrolo[3,4-b]pyridin-7-one - ≥95% , CAS No.1254319-55-5

CAS: 1254319-55-5 Cat. No.: B1042570 Número EC: 889-741-6 PubChem CID: 59568581

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CN1CC2=C(C1=O)N=CC(=C2)Br
• IUPAC Name: 3-bromo-6-methyl-5H-pyrrolo[3,4-b]pyridin-7-one
• InChIKey: BIAJIZVBOQVDTC-UHFFFAOYSA-N
• INCHI: 1S/C8H7BrN2O/c1-11-4-5-2-6(9)3-10-7(5)8(11)12/h2-3H,4H2,1H3
• Isómeros SMILES: CN1CC2=C(C1=O)N=CC(=C2)Br
• CAS alternativo: 1254319-55-5
• PubChem CID: 59568581

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: 2-heteroaryl carboxamides Pyridines and derivatives Aryl bromides Tertiary carboxylic acid amides Heteroaromatic compounds Tertiary amines Lactams Amino acids and derivatives Azacyclic compounds Organooxygen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrrolopyridine - 2-heteroaryl carboxamide - Aryl bromide - Aryl halide - Pyridine - Heteroaromatic compound - Tertiary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Lactam - Tertiary amine - Carboxylic acid derivative - Azacycle - Organobromide - Organohalogen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organonitrogen compound - Organooxygen 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: 227.060 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 225.974 Da
• Monoisotopic Mass: 225.974 Da
• Topological Polar Surface Area: 33.200 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 209.000
• 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