(5-cyano-1H-indol-2-yl)boronic acid - ≥97% , CAS No.871329-64-5

CAS: 871329-64-5 Cat. No.: B678189 Peso molecular: 185.98 Número EC: 691-685-0 PubChem CID: 25067270

GRADE & PURITY ≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: B(C1=CC2=C(N1)C=CC(=C2)C#N)(O)O
• IUPAC Name: (5-cyano-1H-indol-2-yl)boronic acid
• InChIKey: UALSJXICMYXRMN-UHFFFAOYSA-N
• INCHI: 1S/C9H7BN2O2/c11-5-6-1-2-8-7(3-6)4-9(12-8)10(13)14/h1-4,12-14H
• Isómeros SMILES: B(C1=CC2=C(N1)C=CC(=C2)C#N)(O)O
• PubChem CID: 25067270
• Peso molecular: 185.98

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Indoles and derivatives
      • Subclass Indoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Indoles and derivatives
• Subclass: Indoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Indoles
• Alternative Parents: Substituted pyrroles Benzenoids Heteroaromatic compounds Boronic acids Organic metalloid salts Nitriles Azacyclic compounds Organometalloid compounds Organic oxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole - Substituted pyrrole - Benzenoid - Pyrrole - Heteroaromatic compound - Boronic acid - Boronic acid derivative - Azacycle - Organic metalloid salt - Nitrile - Carbonitrile - Cyanide - Organic oxygen compound - Organonitrogen compound - Organic metalloid moeity - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as indoles. These are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole.
• 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: 185.980 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 186.06 Da
• Monoisotopic Mass: 186.06 Da
• Topological Polar Surface Area: 80.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 263.000
• 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

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