72729-52-3

Basic information

• Product Name: 1-(bromomethyl)-4-isopropoxybenzene
• Synonyms: 1-(bromomethyl)-4-isopropoxybenzene
• CAS NO: 72729-52-3
• Molecular Weight: 229.117
• Mol File: 72729-52-3.mol
• Article Data: 4

Chemical Properties

• CAS DataBase Reference: 1-(bromomethyl)-4-isopropoxybenzene(CAS DataBase Reference)
• NIST Chemistry Reference: 1-(bromomethyl)-4-isopropoxybenzene(72729-52-3)
• EPA Substance Registry System: 1-(bromomethyl)-4-isopropoxybenzene(72729-52-3)

Safety Data

• Hazardous Substances Data: 72729-52-3(Hazardous Substances Data)

Usage

Physical state

Clear, colorless liquid

Functional groups

Bromomethyl (-CH2Br) and isopropoxy (-OCH(CH3)2)

Uses

Building block in organic synthesis

Reactions

Nucleophilic substitution, palladium-catalyzed cross-coupling

Applications

Production of pharmaceuticals, agrochemicals, and other fine chemicals

Toxicity

Low toxicity

Reactivity

Relatively low reactivity

Safety

Versatile and safe reagent for various chemical reactions

Upstream product

• 120-47-8 Ethyl 4-hydroxybenzoate 
• 106-44-5 p-cresol 
• 22921-10-4 p-cresyl isopropyl ether 
• 18962-05-5 4-isopropoxybenzaldehyde 
• 122488-52-2 ethyl 4-isopropoxybenzoate 
• 82657-71-4 (4-isopropoxyphenyl)methanol 

Downstream Products

• 122488-58-8 6-Chloro-9-(4-isopropoxy-benzyl)-2-trifluoromethyl-9H-purine 

Relevant articles and documents

Indole-like derivatives and application thereof

The invention relates to indole-like derivatives and application thereof. The compounds have a structure as shown in a formula I. The compounds have ROR [gamma] t regulating activity and are expected to be used for preparing medicines for preventing and treating diseases related to ROR [gamma] t.

Ligand Specific Efficiency (LSE) Index for PET Tracer Optimization

Ligand efficiency indices are widely used to guide chemical optimization in drug discovery, due to their predictive value in the early steps of optimization. At later stages, however, as more complex properties become critical for success, indices relying on calculated, rather than experimental, parameters become less informative. This problem is particularly acute when developing positron emission tomography (PET) imaging agents, for which nonspecific binding (NSB) to membranes and non-target proteins is a frequent cause of failure. NSB cannot be predicted using in silico parameters. To address this gap, we explored the use of the experimentally determined chromatographic hydrophobicity index on immobilized artificial membranes, CHI(IAM), to guide the optimization of NSB. The ligand specific efficiency (LSE) index was defined as the ratio between affinity (pIC50or pKd) and the logarithmic value of CHI(IAM). It allows for quantification of binding affinity to the target of interest, relative to NSB. Its use was illustrated by the optimization of PET tracer candidates for the prostacyclin receptor.