3-Maleimidophenyl boronic acid(contains varying amounts of Anhydride) - ≥97% , CAS No.170368-42-0

CAS: 170368-42-0 Cat. No.: M381672 Molecular Weight: 216.99

GRADE & PURITY ≥97%

Synonyms

(3-(2,5-Dioxo-2,5-dihydro-1H-pyrrol-1-yl)phenyl)boronic acid (contains varying amounts of Anhydride) | [3-(2,5-dioxopyrrol-1-yl)phenyl]boronic acid (contains varying amounts of Anhydride)

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

3-Maleimidophenyl boronic acidis a sulfhydryl reactive iodinatable

Specifications

Synonyms

(3-(2, 5-Dioxo-2, 5-dihydro-1H-pyrrol-1-yl)phenyl)boronic acid (contains varying amounts of Anhydride) | [3-(2, 5-dioxopyrrol-1-yl)phenyl]boronic acid (contains varying amounts of Anhydride)

Specifications & Purity

≥97%

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

≥97%

Names and Identifiers

• Canonical Smiles: B(C1=CC(=CC=C1)N2C(=O)C=CC2=O)(O)O
• IUPAC Name: [3-(2,5-dioxopyrrol-1-yl)phenyl]boronic acid
• InChIKey: VRWRNFAUYWXDKX-UHFFFAOYSA-N
• INCHI: 1S/C10H8BNO4/c13-9-4-5-10(14)12(9)8-3-1-2-7(6-8)11(15)16/h1-6,15-16H
• Isomeric SMILES: B(C1=CC(=CC=C1)N2C(=O)C=CC2=O)(O)O
• Molecular Weight: 216.99
• Reaxy-Rn: 32405569
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=32405569&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrrolines
      • Subclass Phenylpyrrolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolines
• Subclass: Phenylpyrrolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrrolines
• Alternative Parents: Maleimides N-substituted carboxylic acid imides Benzene and substituted derivatives Pyrroles Dicarboximides Boronic acids Organic metalloid salts Azacyclic compounds Organonitrogen compounds Organometalloid compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1-phenylpyrroline - Maleimide - Monocyclic benzene moiety - Carboxylic acid imide, n-substituted - Benzenoid - Carboxylic acid imide - Dicarboximide - Pyrrole - Boronic acid derivative - Boronic acid - Carboxylic acid derivative - Azacycle - Organic metalloid salt - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic metalloid moeity - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrrolines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrroline ring through a CC or CN bond.
• 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

• Sensitivity: Heat sensitive
• Molecular Weight: 216.990 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 217.055 Da
• Monoisotopic Mass: 217.055 Da
• Topological Polar Surface Area: 77.800 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 324.000
• 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