3-bromo-4H-furo[3,2-b]pyrrole-5-carboxylic acid - ≥97% , CAS No.332099-52-2

CAS: 332099-52-2 Cat. No.: B1061960 Peso molecular: 230.020 Número EC: 862-316-2

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: C1=C(NC2=C1OC=C2Br)C(=O)O
• IUPAC Name: 3-bromo-4H-furo[3,2-b]pyrrole-5-carboxylic acid
• InChIKey: GRTOFBWMOOTRLU-UHFFFAOYSA-N
• INCHI: 1S/C7H4BrNO3/c8-3-2-12-5-1-4(7(10)11)9-6(3)5/h1-2,9H,(H,10,11)
• Peso molecular: 230.020

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Furopyrroles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Furopyrroles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Furopyrroles
• Alternative Parents: Pyrrole 2-carboxylic acids Substituted pyrroles Aryl bromides Heteroaromatic compounds Furans Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Furopyrrole - Pyrrole-2-carboxylic acid - Pyrrole-2-carboxylic acid or derivatives - Aryl bromide - Aryl halide - Substituted pyrrole - Furan - Pyrrole - Heteroaromatic compound - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Azacycle - Oxacycle - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Organic nitrogen compound - Organopnictogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as furopyrroles. These are organic polycyclic compounds containing a furan ring fused to a pyrrole ring. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen 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: 230.020 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 228.937 Da
• Monoisotopic Mass: 228.937 Da
• Topological Polar Surface Area: 66.200 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 211.000
• 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