690260-95-8

Basic information

• Product Name: Ethyl 3-aMino-5-broMobenzoate
• Synonyms: Ethyl 3-aMino-5-broMobenzoate
• CAS NO: 690260-95-8
• Molecular Weight: 244.088
• Mol File: 690260-95-8.mol
• Article Data: 3

Chemical Properties

• CAS DataBase Reference: Ethyl 3-aMino-5-broMobenzoate(CAS DataBase Reference)
• NIST Chemistry Reference: Ethyl 3-aMino-5-broMobenzoate(690260-95-8)
• EPA Substance Registry System: Ethyl 3-aMino-5-broMobenzoate(690260-95-8)

Safety Data

• Hazardous Substances Data: 690260-95-8(Hazardous Substances Data)

Upstream product

• 6307-83-1 3-bromo-5-nitro-benzoic acid 
• 121-92-6 3-nitrobenzoic acid 
• 51339-40-3 3-bromo-5-nitrobenzoyl chloride 
• 690260-94-7 ethyl 3-bromo-5-nitrobenzoate 

Downstream Products

• 1314806-77-3 ethyl 3-bromo-5-(methylsulfonamido)benzoate 
• 690260-97-0 ethyl 3-bromo-5-(2-oxo-1-pyrrolidinyl)-benzoate 

Relevant articles and documents

Exploring Halogen Bonds in 5-Hydroxytryptamine 2B Receptor-Ligand Interactions

Here, we predicted the potential halogen bonding interaction between compound 2 and the 5-hydroxytryptamine 2B (5-HT2B) receptor and systematically assessed this interaction via structure-activity relationship analysis and molecular dynamics simulations. A physics-based computational protocol was then developed to further explore the opportunity of "designing in" halogen bonding interactions in structure-based ligand design for the 5-HT2B receptor, which not only facilitated the identification of previously uncharacterized halogen bonds in known 5-HT2B ligands but also enabled the rational design of halogen bonding interactions for the optimization of 5-HT2B ligands. As a proof-of-concept, a series of halogen-substituted analogues of doxepin was synthesized and evaluated, which showed improved in vitro and in vivo potency.

PHENYL COMPOUNDS

Compounds of formula (I) or derivatives thereof: wherein A, B, Z, R, R, R, R, R, and R are as defined in the specification, a process for the preparation of such compounds, pharmaceutical compositions comprising such compounds and the use of such compounds in medicine.