40938-44-1

Basic information

• Product Name: (4-Bromophen-1-yl)(1-methylethylidene)amine
• Synonyms: (4-Bromophen-1-yl)(1-methylethylidene)amine
• CAS NO: 40938-44-1
• Molecular Weight: 212.089
• Mol File: 40938-44-1.mol
• Article Data: 4

Chemical Properties

• CAS DataBase Reference: (4-Bromophen-1-yl)(1-methylethylidene)amine(CAS DataBase Reference)
• NIST Chemistry Reference: (4-Bromophen-1-yl)(1-methylethylidene)amine(40938-44-1)
• EPA Substance Registry System: (4-Bromophen-1-yl)(1-methylethylidene)amine(40938-44-1)

Safety Data

• Hazardous Substances Data: 40938-44-1(Hazardous Substances Data)

Upstream product

• 67-64-1 acetone 
• 106-40-1 4-bromo-aniline 
• 78002-42-3 4-(4-Bromo-phenyl)-5,5-dimethyl-4,5-dihydro-[1,2,4]triazol-3-one 
• 116-11-0 2-Methoxypropene 
• 42419-43-2 α-(p-bromophenylamino)isobutyronitrile 

Downstream Products

• 121086-19-9 (4-bromophenyl)isopropylamine 
• 1394169-97-1 C₂₄H₂₉N₃O₂ 
• 1394169-27-7 (S)-benzyl 3-(isopropyl(4-(2-oxopiperidin-1-yl)phenyl)carbamoyl)-3,4-dihydroisoquinoline-2(1H)-carboxylate 
• 1394169-93-7 1-(4-(isopropylamino)phenyl)piperidin-2-one 

Relevant articles and documents

Potent direct inhibitors of factor Xa based on the tetrahydroisoquinoline scaffold

Direct inhibition of coagulation factor Xa (FXa) carries significant promise for developing effective and safe anticoagulants. Although a large number of FXa inhibitors have been studied, each can be classified as either possessing a highly flexible or a rigid core scaffold. We reasoned that an intermediate level of flexibility will provide high selectivity for FXa considering that its active site is less constrained in comparison to thrombin and more constrained as compared to trypsin. We studied several core scaffolds including 1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid for direct FXa inhibition. Using a genetic algorithm-based docking and scoring approach, a promising candidate 23 was identified, synthesized, and found to inhibit FXa with a Ki of 28 μM. Optimization of derivative 23 resulted in the design of a potent dicarboxamide 47, which displayed a Ki of 135 nM. Dicarboxamide 47 displayed at least 1852-fold selectivity for FXa inhibition over other coagulation enzymes and doubled PT and aPTT of human plasma at 17.1 μM and 20.2 μM, respectively, which are comparable to those of clinically relevant agents. Dicarboxamide 47 is expected to serve as an excellent lead for further anticoagulant discovery.

THERMAL Z,E-ISOMERIZATION OF IMINES. IV. ANILS OF ACETONE

It has been established by the correlation between the values of log k298 and the ? constants that the degenerate thermal Z,E-isomerization of anils of acetone takes place according to an inversion mechanism, with the exception of acetone p-dimethylaminophenylimine, which isomerizes predominantly according to a rotation mechanism.The increase in the steric stresses upon the introduction of ortho substituents into the aryl ring of anils of acetone results in significant lowering of the barriers to the inversion of the nitrogen atom.The raising of the barriers to inversion in phenylimines as the electron-acceptor properties of the substituents on the imino carbon atom are enhanced is due to the weakening of the n?N-?*Ph interaction as a consequence of the increase in the energy gap between the interacting orbitals as a result of the lowering of the energy of the n?N orbital.