6-Ethoxy-3-pyridinylboronic acid(contains varying amounts of Anhydride) - ≥98% , CAS No.612845-44-0

CAS: 612845-44-0 Cat. No.: E121799 Molecular Weight: 166.97 Beilstein Registry Number: 9388808 EC Number: 676-618-5

GRADE & PURITY ≥98%

Synonyms

A833146 | E1115 | AS-18747 | 2-Pentene, 4-methyl-cis- | MFCD06201032 | 6-ethoxypyridin-3-ylboronic acid | (6-ethoxy-3-pyridyl)boronic acid;(6-Ethoxypyridin-3-yl)boronic acid | AM20070149 | DTXSID10475801 | (6-ethoxypyridin-3-yl)boronic acid | 6-Ethoxy-3-p

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

application：

Reactant for:

Domino rhodium-catalyzed alkyne arylation/palladium-catalyzed N arylation

Identification of 2-(4-pyridyl)thienopyridinones as GSK-3β inhibitors

Suzuki coupling

Preparation of heterobiaryls by Suzuki-Miyaura cross-coupling reaction with aryl or heteroaryl halides catalyzed by a palladium precatalyst and monophosphine ligand

Suzuki cross-coupling reactions to yield heteroarylpyridines

Specifications

Synonyms

A833146 | E1115 | AS-18747 | 2-Pentene, 4-methyl-cis- | MFCD06201032 | 6-ethoxypyridin-3-ylboronic acid | (6-ethoxy-3-pyridyl)boronic acid;(6-Ethoxypyridin-3-yl)boronic acid | AM20070149 | DTXSID10475801 | (6-ethoxypyridin-3-yl)boronic acid | 6-Ethoxy-3-p

Specifications & Purity

≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504766885
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504766885
• Canonical Smiles: B(C1=CN=C(C=C1)OCC)(O)O
• IUPAC Name: (6-ethoxypyridin-3-yl)boronic acid
• InChIKey: UONCERAQKBPLML-UHFFFAOYSA-N
• INCHI: 1S/C7H10BNO3/c1-2-12-7-4-3-6(5-9-7)8(10)11/h3-5,10-11H,2H2,1H3
• Isomeric SMILES: B(C1=CN=C(C=C1)OCC)(O)O
• WGK Germany: 3
• Molecular Weight: 166.97
• Beilstein: 9388808
• Reaxy-Rn: 9388808
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9388808&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Ethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Alkyl aryl ethers
• Alternative Parents: Pyridines and derivatives Heteroaromatic compounds Boronic acids Organic metalloid salts Azacyclic compounds Organonitrogen compounds Organometalloid compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alkyl aryl ether - Pyridine - Heteroaromatic compound - Boronic acid - Boronic acid derivative - Azacycle - Organic metalloid salt - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Organic metalloid moeity - Aromatic heteromonocyclic compound
• Description: 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

Associated Targets(Human)

KB (17409 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Staphylococcus aureus (210822 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 102-104°C
• Molecular Weight: 166.970 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 167.075 Da
• Monoisotopic Mass: 167.075 Da
• Topological Polar Surface Area: 62.600 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 134.000
• 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