5-Borononicotinic acid - ≥98% , CAS No.913836-03-0

CAS: 913836-03-0 Cat. No.: B188125 Fórmula: C₆H₆BNO₄ Peso molecular: 166.93 Número EC: 690-448-9

GRADE & PURITY ≥98%

Synonyms

5-Carboxypyridine-3-boronic acid

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Sinónimos

5-Carboxypyridine-3-boronic acid

Especificaciones y pureza

≥98%

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

≥98%

Nombres e identificadores

Pubchem Sid

528761980

Sonrisas canónicas

B(C1=CC(=CN=C1)C(=O)O)(O)O

IUPAC Name

5-boronopyridine-3-carboxylic acid

InChIKey

XKDATYTUCBKUQZ-UHFFFAOYSA-N

INCHI

1S/C6H6BNO4/c9-6(10)4-1-5(7(11)12)3-8-2-4/h1-3,11-12H,(H,9,10)

Isómeros SMILES

B(C1=CC(=CN=C1)C(=O)O)(O)O

Peso molecular

166.93

Reaxy-Rn

23079200

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=23079200&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyridines and derivatives
      • Subclass Pyridinecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyridines and derivatives
• Subclass: Pyridinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinecarboxylic acids
• Alternative Parents: Heteroaromatic compounds Boronic acids Organic metalloid salts Carboxylic acids Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organometalloid compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridine carboxylic acid - Heteroaromatic compound - Boronic acid derivative - Boronic acid - Carboxylic acid derivative - Carboxylic acid - Organic metalloid salt - Azacycle - Organooxygen compound - Organonitrogen compound - Organic metalloid moeity - Organic nitrogen compound - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as pyridinecarboxylic acids. These are compounds containing a pyridine ring bearing a carboxylic acid group.
• 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: 166.930 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 167.039 Da
• Monoisotopic Mass: 167.039 Da
• Topological Polar Surface Area: 90.700 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 175.000
• 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

XLogP3