[2,6-bis(phenylmethoxy)pyridin-3-yl]boronic acid(contains varying amounts of Anhydride) - ≥98% , CAS No.2096339-92-1

CAS: 2096339-92-1 Cat. No.: D588085 Peso molecular: 335.16 Número EC: 990-004-7

GRADE & PURITY ≥98%

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Store at -20°C, Argon charged

Enviado en

Ice chest + Ice pads

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

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: B(C1=C(N=C(C=C1)OCC2=CC=CC=C2)OCC3=CC=CC=C3)(O)O
• IUPAC Name: [2,6-bis(phenylmethoxy)pyridin-3-yl]boronic acid
• InChIKey: KWEZFPLDOCKBPB-UHFFFAOYSA-N
• INCHI: 1S/C19H18BNO4/c22-20(23)17-11-12-18(24-13-15-7-3-1-4-8-15)21-19(17)25-14-16-9-5-2-6-10-16/h1-12,22-23H,13-14H2
• Isómeros SMILES: B(C1=C(N=C(C=C1)OCC2=CC=CC=C2)OCC3=CC=CC=C3)(O)O
• Peso molecular: 335.16
• Reaxy-Rn: 37791198
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=37791198&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Clase Organooxygen compounds
      • Subclass Ethers

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Ethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Alkyl aryl ethers
• Alternative Parents: Pyridines and derivatives Benzene and substituted derivatives Heteroaromatic compounds Boronic acids Organic metalloid salts Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organometalloid compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alkyl aryl ether - Monocyclic benzene moiety - Pyridine - Benzenoid - Heteroaromatic compound - Boronic acid - Boronic acid derivative - Organic metalloid salt - Organoheterocyclic compound - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Organic metalloid moeity - Organopnictogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as alkyl aryl ethers. These are organic compounds containing the alkyl aryl ether functional group with the generic formula R-O-R' , where R is an alkyl group and R' is an aryl 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: 335.200 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 335.133 Da
• Monoisotopic Mass: 335.133 Da
• Topological Polar Surface Area: 71.800 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 372.000
• 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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