(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 Peso molecular: 142 Número EC: 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

Descripción general

application

Reactant for:

Suzuki-Miyaura alkenylation

Palladacycle-catalyzed asymmetric ring-opening reaction of oxabicyclic alkenes

Double Suzuki couplings

Rhodium-catalyzed asymmetric addition reactions

Specifications

Sinónimos

[(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

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

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

Pureza

≥95%

Nombres e identificadores

• Pubchem Sid: 488195617
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488195617
• Sonrisas canónicas: 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+
• Isómeros SMILES: B(/C=C/CCCCC)(O)O
• Peso molecular: 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
    • Clase Boronic acid derivatives
      • Subclass Boronic acids

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: 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
• Descripción: 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

Objetivos asociados (humanos)

ACHE Tclin Acetylcholinesterase (18204 Activities)

Discover Target: ACHE

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

Mecanismos de acción

Propiedades químicas y físicas

• Punto de fusión (°C): 107-111° C (lit.)
• Peso molecular: 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

XLogP3