141642-82-2

Basic information

• Product Name: ETHYL 1-BOC-5-OXO-HEXAHYDRO-1H-AZEPINE-4-CARBOXYLATE
• Synonyms: ETHYL 1-BOC-5-OXO-HEXAHYDRO-1H-AZEPINE-4-CARBOXYLATE;Hexahydro-5-oxo-1H-azepine-1,4-dicarboxylicacid1-tert-butyl4-ethyldiester;1-TERT-BUTYL 4-ETHYL-5-OXOAZEPANE-1,4-DICARBOXYLATE;5-oxo-azepane-1,4-dicarboxylic acid 1-tert-butyl ester 4-ethyl ester;Ethyl 1- Boc-5-oxoazepane-4-carboxylate;ETHYL-1-BOC-OXO-HEXA-HYDRO-1H-AZEPINE-4-CARBOXYLATE;1H-Azepine-1,4-dicarboxylicacid, hexahydro-5-oxo-, 1-(1,1-dimethylethyl) 4-ethyl ester;Tert-Butyl 4-(ethoxycarbonyl)-5-oxoazepane-1-carboxylate
• CAS NO: 141642-82-2
• Molecular Formula: C₁₄H₂₃NO₅
• Molecular Weight: 285.34
• Product Categories: pharmacetical
• Mol File: 141642-82-2.mol

Chemical Properties

• Boiling Point: 380.8 °C at 760 mmHg
• Flash Point: 184.1 °C
• Appearance: /
• Density: 1.127g/cm³
• Vapor Pressure: 5.33E-06mmHg at 25°C
• Refractive Index: 1.479
• PKA: 11.41±0.20(Predicted)
• CAS DataBase Reference: ETHYL 1-BOC-5-OXO-HEXAHYDRO-1H-AZEPINE-4-CARBOXYLATE(CAS DataBase Reference)
• NIST Chemistry Reference: ETHYL 1-BOC-5-OXO-HEXAHYDRO-1H-AZEPINE-4-CARBOXYLATE(141642-82-2)
• EPA Substance Registry System: ETHYL 1-BOC-5-OXO-HEXAHYDRO-1H-AZEPINE-4-CARBOXYLATE(141642-82-2)

Safety Data

• Hazardous Substances Data: 141642-82-2(Hazardous Substances Data)

Usage

Uses

Used in Pharmaceutical Industry:
ETHYL 1-BOC-5-OXO-HEXAHYDRO-1H-AZEPINE-4-CARBOXYLATE is used as a synthetic intermediate for the development of new pharmaceutical compounds. Its unique chemical structure allows for the creation of a wide range of molecules with potential therapeutic applications.
Used in the Synthesis of 5-HT2C Receptor Agonists:
ETHYL 1-BOC-5-OXO-HEXAHYDRO-1H-AZEPINE-4-CARBOXYLATE is used as a key component in the synthesis of selective 5-HT2C receptor agonists. These agonists have potential applications in the treatment of various psychiatric and neurological disorders, such as depression, anxiety, and schizophrenia.
Used in Structure-Activity Relationship Studies:
ETHYL 1-BOC-5-OXO-HEXAHYDRO-1H-AZEPINE-4-CARBOXYLATE is utilized in the study of the structure-activity relationship of pyrimido[4,5-d]azepines. This research helps to understand the relationship between the chemical structure of these compounds and their biological activity, which is crucial for the design and development of more effective drugs.

InChI:InChI=1/C14H23NO5/c1-5-19-12(17)10-6-8-15(9-7-11(10)16)13(18)20-14(2,3)4/h10H,5-9H2,1-4H3

Upstream product

• 623-73-4 diazoacetic acid ethyl ester 
• 79099-07-3 N-tert-butyloxycarbonylpiperidin-4-one 
• 41979-39-9 4-piperidone hydrochloride 
• 188975-88-4 tert-butyl 4-oxoazepane-1-carboxylate 
• 24424-99-5 di-tert-butyl dicarbonate 

Downstream Products

• 1190897-55-2 C₁₉H₂₅N₃O₃ 
• 1443468-79-8 C₂₂H₂₁BrN₄O₄S 
• 1443468-80-1 C₂₂H₂₁FN₄O₄S 
• 1443468-82-3 3-{[8-(4-methylphenyl)sulfonyl-2,4-dioxo-1,3,8-triazaspiro[4.6]undec-3-yl]methyl}benzonitrile 
• 1443468-83-4 C₂₂H₂₁ClN₄O₄S 
• 1443468-84-5 C₂₃H₂₃FN₄O₄S 
• 1443468-85-6 C₂₃H₂₄N₄O₅S 
• 1440955-19-0 4-carboxymethyl-5-oxo-azepane-1-carboxylic acid tert-butyl ester 
• 912444-89-4 1-(tert-butyl) 4-ethyl 2,3,6,7-tetrahydro-1H-azepine-1,4-dicarboxylate 
• 928775-37-5 1,1-dimethylethyl 3-oxo-2-[1-(phenylmethyl)-4-piperidinyl]-3,3a,4,5,7,8-hexahydropyrazolo[3,4-d]azepine-6(2H)-carboxylate 
• 912444-87-2 1-(tert-butyl) 4-ethyl 5-hydroxyazepane-1,4-dicarboxylate 
• 851376-80-2 tert-butyl 3-oxo-2,3,4,5,7,8-hexahydropyrazolo[3,4-d]azepine-6(1H)-carboxylate 
• 851376-98-2 3-oxo-2-phenyl-2,3,4,5,7,8-hexahydro-1H-1,2,6-triaza-azulene-6-carboxylic acid tert-butyl ester 
• 50492-22-3 azepan-4-one hydrochloride 

Relevant articles and documents

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Though many studies have been published about therapeutic potentials of selective 5-HT7R ligands, there have been few biased ligands of 5-HT7R. The development of potent and selective biased ligands of 5-HT7R would be of great help in understanding the relationship between pharmacological effects and G protein/β-arrestin signaling pathways of 5-HT7R. In order to identify 5-HT7R ligands with biased agonism, we designed and synthesized a series of tetrahydroazepine derivatives 1 and 2 with arylpyrazolo moiety or arylisoxazolo moiety. Through several biological evaluations such as binding affinity, selectivity profile, and functions in G protein and β-arrestin signaling pathways, 3-(4-chlorophenyl)-1,4,5,6,7,8-hexahydropyrazolo[3,4-d]azepine 1g was discovered as the β-arrestin biased ligand of 5-HT7R. In an electroencephalogram (EEG) test, 1g increased total non-rapid eye movement (NREM) sleep time and decreased total rapid eye movement (REM) sleep time.

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Efficient multigram preparations of 3-pyrrolidone by sequential Michael addition and Dieckmann condensation, and of 4-perhydroazepinone by ring expansion have been achieved.

Regioselective assembly of fused pyrazole-azepine heterocycles: Synthesis of the 5-HT7 antagonist 1-benzyl-3-(4-chlorophenyl)-1,4,5,6,7,8-hexahydropyrazolo[3,4-d]azepine

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