1240360-64-8

Basic information

• Product Name: (9aS)-octahydro-1H-Pyrrolo[1,2-a][1,4]diazepine
• Synonyms: 1H-Pyrrolo[1,2-a][1,4]diazepine, octahydro-, (9aS)-
• CAS NO: 1240360-64-8
• Molecular Formula: C₈H₁₆N₂
• Molecular Weight: 140.22604
• Mol File: 1240360-64-8.mol
• Article Data: 1

Chemical Properties

• Boiling Point: 201.7±8.0 °C(Predicted)
• Appearance: /
• Density: 1.01±0.1 g/cm3(Predicted)
• PKA: 10.89±0.20(Predicted)
• CAS DataBase Reference: (9aS)-octahydro-1H-Pyrrolo[1,2-a][1,4]diazepine(CAS DataBase Reference)
• NIST Chemistry Reference: (9aS)-octahydro-1H-Pyrrolo[1,2-a][1,4]diazepine(1240360-64-8)
• EPA Substance Registry System: (9aS)-octahydro-1H-Pyrrolo[1,2-a][1,4]diazepine(1240360-64-8)

Safety Data

• Hazardous Substances Data: 1240360-64-8(Hazardous Substances Data)

Usage

General Description

(9aS)-octahydro-1H-Pyrrolo[1,2-a][1,4]diazepine, also known as o-CT or o-PCDE, is a chemical compound that belongs to the class of heterocyclic compounds. It has a bicyclic structure consisting of a pyrrolo[1,2-a][1,4]diazepine ring system. (9aS)-octahydro-1H-Pyrrolo[1,2-a][1,4]diazepine is also referred to as a bridged nitrogen containing ring structure. o-CT has various potential pharmaceutical and medical applications, and it is used in research and development of new drugs and therapeutic agents. It has been studied for its potential use in the treatment of psychiatric disorders, substance abuse, and related conditions. Additionally, it has been investigated for its potential as a central nervous system depressant and for its impact on neurotransmitter systems in the brain.

Upstream product

• 33305-75-8 L-proline ethyl ester monohydrochloride 
• 929048-31-7 (S)-octahydropyrrolo[1,2-a][1,4]diazepin-1-one 
• 109324-80-3 (S)-ethyl 1-(2-cyanoethyl)pyrrolidine-2-carboxylate 

Downstream Products

• 1378379-22-6 (benzo[d]thiazol-6-yl)((S)-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2(3H)-yl)methanone trifluoroacetate 
• 1240283-06-0 (S)-4-bromophenyl hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2(3H)-carboxylate 
• 1378379-32-8 (S)-4-bromophenyl hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2(3H)-carboxylate 
• 1378379-19-1 (4-chlorophenyl)-((S)-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2(3H)-yl)methanone trifluoroacetate 

Relevant articles and documents

Synthesis and nicotinic receptor activity of chemical space analogues of N -(3 R)-1-azabicyclo[2.2.2]oct-3-yl-4-chlorobenzamide (PNU-282,987) and 1,4-diazabicyclo[3.2.2]nonane-4-carboxylic acid 4-bromophenyl ester (SSR180711)

The Chemical Universe Generated Databases up to 11 atoms of CNOF (GDB-11) and up to 13 atoms of CNOClS (GDB-13) were used to enumerate analogues of the diamine part of two known α7 nicotinic receptor agonists and construct libraries of virtual analogues of these drugs. The libraries were scored using structure-based (docking to the nicotine binding site of the acetylcholine binding protein 1uw6.pdb) or ligand-based (similarity to the parent drugs) methods, and the top-scoring virtual ligands were inspected for easily accessible synthetic targets. In total, 21 diamines were prepared and acylated with aromatic carboxylic or oxycarbonic acids to produce 85 analogues of the parent drugs. The compounds were profiled by electrophysiology in Xenopus oocytes expressing human nicotinic acetylcholine receptor (nAChR) subtypes α7, α3β2, α4β2, α3β4, or α4β4. Characterization of selected compounds revealed eight inhibitors of the α7 nicotinic receptor and three positive allosteric modulators of the α3β2 nAChR.