3-Bromopyridine-4-boronic acid pinacol ester - ≥95% , CAS No.458532-92-8

CAS: 458532-92-8 Cat. No.: B332611 Molecular Weight: 283.97 EC Number: 670-330-3

GRADE & PURITY ≥95%

Synonyms

FT-0717731 | DTXSID40660602 | (3-BROMOPYRIDIN-4-YL)BORONIC ACID PINACOL ESTER | BCP21913 | H10016 | 3-Bromo-4-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)pyridine | 3-bromo-4-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-pyridine | 3-Bromopyridine-4-bo

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

FT-0717731 | DTXSID40660602 | (3-BROMOPYRIDIN-4-YL)BORONIC ACID PINACOL ESTER | BCP21913 | H10016 | 3-Bromo-4-(4, 4, 5, 5-tetramethyl-[1, 3, 2]dioxaborolan-2-yl)pyridine | 3-bromo-4-(4, 4, 5, 5-tetramethyl-[1, 3, 2]dioxaborolan-2-yl)-pyridine | 3-Bromopyridine-4-bo

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504770475
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504770475
• Canonical Smiles: B1(OC(C(O1)(C)C)(C)C)C2=C(C=NC=C2)Br
• IUPAC Name: 3-bromo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• InChIKey: ICPLYAGDLDLVLB-UHFFFAOYSA-N
• INCHI: 1S/C11H15BBrNO2/c1-10(2)11(3,4)16-12(15-10)8-5-6-14-7-9(8)13/h5-7H,1-4H3
• Isomeric SMILES: B1(OC(C(O1)(C)C)(C)C)C2=C(C=NC=C2)Br
• Molecular Weight: 283.97
• Reaxy-Rn: 9124719
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9124719&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridines and derivatives
• Alternative Parents: Aryl bromides Heteroaromatic compounds Dioxaborolanes Boronic acid esters Oxacyclic compounds Organic metalloid salts Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organometalloid compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl bromide - Aryl halide - Pyridine - Heteroaromatic compound - Boronic acid ester - 1,3,2-dioxaborolane - Boronic acid derivative - Oxacycle - Azacycle - Organic metalloid salt - Organobromide - Organic metalloid moeity - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridines and derivatives. These are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms.
• 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

Chemical and Physical Properties

• Melt Point(°C): 88-90℃
• Molecular Weight: 283.960 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 283.038 Da
• Monoisotopic Mass: 283.038 Da
• Topological Polar Surface Area: 31.400 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 257.000
• 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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