943828-20-4

Basic information

• Product Name: methyl3-bromo-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate
• Synonyms: methyl3-bromo-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate;EOS-61686
• CAS NO: 943828-20-4
• Molecular Formula: C₈H₉BrO₃
• Molecular Weight: 233.05926
• Mol File: 943828-20-4.mol
• Article Data: 1

Chemical Properties

• Appearance: /
• CAS DataBase Reference: methyl3-bromo-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate(CAS DataBase Reference)
• NIST Chemistry Reference: methyl3-bromo-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate(943828-20-4)
• EPA Substance Registry System: methyl3-bromo-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate(943828-20-4)

Safety Data

• Hazardous Substances Data: 943828-20-4(Hazardous Substances Data)

Upstream product

• 142968-10-3 methyl 3-bromo-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate 

Downstream Products

• 86708-65-8 methyl 7-oxabicyclo<2.2.1>hept-2-ene-2-carboxylate 

Relevant articles and documents

QSAR studies and pharmacophore identification for arylsubstituted cycloalkenecarboxylic acid methyl esters with affinity for the human dopamine transporter

Data from a series of 29 monoamine transport inhibitors were used to generate 2D and 3D QSAR models for their binding affinity to the human dopamine transporter (hDAT). Among the inhibitors were many non-nitrogen containing compounds. The 2D QSAR analysis resulted in the equation -log Ki = 4.00 - 3.93ELUMO - 0.67EHOMO - 3.24σp, which predicted the importance of electron withdrawing groups in the aromatic moiety. However, the model failed to predict the observed poor binding of nitro-substituted compounds. In contrast, a derived 3D QSAR model was capable of predicting these more correctly.