5-Bromo-1H-pyrrolo[2,3-b]pyridine-2,3-dione - ≥95% , CAS No.149142-67-6

CAS: 149142-67-6 Cat. No.: B191042 Peso molecular: 227.02

GRADE & PURITY ≥95%

Synonyms

SCHEMBL2493112 | AKOS015892059 | A884299 | FT-0762341 | DS-11739 | DTXSID90693283 | 5-bromo-1H,2H,3H-pyrrolo[2,3-b]pyridine-2,3-dione | RAIHKZDTYPKUHB-UHFFFAOYSA-N | 5-bromo-1H-pyrrolo[2,3-b]pyridin-2,3-dione | MFCD13193450 | 5-bromo-7-azaisatin | PB40756

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

SCHEMBL2493112 | AKOS015892059 | A884299 | FT-0762341 | DS-11739 | DTXSID90693283 | 5-bromo-1H, 2H, 3H-pyrrolo[2, 3-b]pyridine-2, 3-dione | RAIHKZDTYPKUHB-UHFFFAOYSA-N | 5-bromo-1H-pyrrolo[2, 3-b]pyridin-2, 3-dione | MFCD13193450 | 5-bromo-7-azaisatin | PB40756

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Pubchem Sid: 488201569
• Sonrisas canónicas: C1=C(C=NC2=C1C(=O)C(=O)N2)Br
• IUPAC Name: 5-bromo-1H-pyrrolo[2,3-b]pyridine-2,3-dione
• InChIKey: RAIHKZDTYPKUHB-UHFFFAOYSA-N
• INCHI: 1S/C7H3BrN2O2/c8-3-1-4-5(11)7(12)10-6(4)9-2-3/h1-2H,(H,9,10,11,12)
• Isómeros SMILES: C1=C(C=NC2=C1C(=O)C(=O)N2)Br
• Peso molecular: 227.02
• Reaxy-Rn: 18698658
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=18698658&ln=

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: Aryl ketones Pyridines and derivatives Imidolactams Aryl bromides Vinylogous amides Heteroaromatic compounds Secondary carboxylic acid amides Lactams Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrrolopyridine - Aryl ketone - Aryl bromide - Aryl halide - Pyridine - Imidolactam - Heteroaromatic compound - Vinylogous amide - Carboxamide group - Ketone - Lactam - Secondary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Carbonyl group - Hydrocarbon derivative - 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: 227.010 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 225.938 Da
• Monoisotopic Mass: 225.938 Da
• Topological Polar Surface Area: 59.100 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 244.000
• 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