(1E)-Hept-1-en-1-ylboronic acid(contains varying amounts of Anhydride) - ≥95% , CAS No.57404-76-9

CAS: 57404-76-9 Cat. No.: E334496 Molecular Weight: 142 EC Number: 624-074-4

GRADE & PURITY ≥95%

Synonyms

[(1E)-hept-1-en-1-yl]boronic acid | trans-1-Heptenylboronic acid | (1E)-hept-1-en-1-ylboronic acid | MFCD01074600 | SCHEMBL2619762 | trans-Hept-1-enylboronicacid | [(E)-hept-1-enyl]boronic acid | (E)-HEPT-1-ENYLBORONIC ACID | Trans-hept-1-enylboronic acid

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

application

Reactant for:

Suzuki-Miyaura alkenylation

Palladacycle-catalyzed asymmetric ring-opening reaction of oxabicyclic alkenes

Double Suzuki couplings

Rhodium-catalyzed asymmetric addition reactions

Specifications

Synonyms

[(1E)-hept-1-en-1-yl]boronic acid | trans-1-Heptenylboronic acid | (1E)-hept-1-en-1-ylboronic acid | MFCD01074600 | SCHEMBL2619762 | trans-Hept-1-enylboronicacid | [(E)-hept-1-enyl]boronic acid | (E)-HEPT-1-ENYLBORONIC ACID | Trans-hept-1-enylboronic acid

Specifications & Purity

≥95%

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

≥95%

Names and Identifiers

• Pubchem Sid: 488195617
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488195617
• Canonical Smiles: B(C=CCCCCC)(O)O
• IUPAC Name: [(E)-hept-1-enyl]boronic acid
• InChIKey: LDTJUGVTOZBIBN-VOTSOKGWSA-N
• INCHI: 1S/C7H15BO2/c1-2-3-4-5-6-7-8(9)10/h6-7,9-10H,2-5H2,1H3/b7-6+
• Isomeric SMILES: B(/C=C/CCCCC)(O)O
• Molecular Weight: 142
• Reaxy-Rn: 9477805
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9477805&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Boronic acid derivatives
      • Subclass Boronic acids

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Boronic acid derivatives
• Subclass: Boronic acids
• Intermediate Tree Nodes: Not available
• Direct Parent: Boronic acids
• Alternative Parents: Organic metalloid salts Organometalloid compounds Organic oxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Boronic acid - Organic metalloid salt - Organic oxygen compound - Hydrocarbon derivative - Organic metalloid moeity - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as boronic acids. These are compounds comprising the boronic acid functional group RB(O)O (R,R'=alkyl, aryl).
• 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)

ACHE Tclin Acetylcholinesterase (18204 Activities)

Discover Target: ACHE

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): 107-111° C (lit.)
• Molecular Weight: 142.010 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 142.117 Da
• Monoisotopic Mass: 142.117 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 91.600
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1

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