Hexahydro-1H-pyrrolo[1,2-a]azepin-5(6H)-one

Base Information

• Chemical Name: Hexahydro-1H-pyrrolo[1,2-a]azepin-5(6H)-one
• CAS No.: 111633-56-8
• Molecular Formula: C₉H₁₅NO
• Molecular Weight: 153.224
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID30560384
• Nikkaji Number: J1.680.272G
• Mol file: 111633-56-8.mol

Synonyms:111633-56-8;Hexahydro-1H-pyrrolo[1,2-a]azepin-5(6H)-one;octahydro-5H-pyrrolo[1,2-a]azepin-5-one;1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-5-one;SCHEMBL5026142;DTXSID30560384

Chemical Property of Hexahydro-1H-pyrrolo[1,2-a]azepin-5(6H)-one

Chemical Property:

• Boiling Point: 274.5±7.0 °C(Predicted)
• PKA: -0.41±0.20(Predicted)
• PSA: 20.31000
• Density: 1.06±0.1 g/cm3(Predicted)
• LogP: 1.48930
• XLogP3: 1.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 153.115364102
• Heavy Atom Count: 11
• Complexity: 167

Purity/Quality:

98%min ^*data from raw suppliers

Hexahydro-1H-pyrrolo[1,2-a]azepin-5(6H)-one 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CCC(=O)N2CCCC2C1

Technology Process of Hexahydro-1H-pyrrolo[1,2-a]azepin-5(6H)-one

There total 11 articles about Hexahydro-1H-pyrrolo[1,2-a]azepin-5(6H)-one which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 94.0%

2-(3'-azidopropyl)-1-cyclohexanone (137125-28-1) → 1-azabicyclo<5.3.0>decan-2-one (111633-56-8)

Guidance literature:

With 1,1,1,3',3',3'-hexafluoro-propanol; titanium tetrachloride; In dichloromethane; at 25 ℃; for 20h; Reagent/catalyst; Inert atmosphere;

DOI:10.1021/ja402848c

Reference yield: 75.0%

(+/-)-2,3,4,4a,5,6,7,8-octahydroquinoline-N-oxide (87266-81-7) → 1-azabicyclo<5.3.0>decan-2-one (111633-56-8)

Guidance literature:

(+/-)-2,3,4,4a,5,6,7,8-octahydroquinoline-N-oxide; With trifluoromethylsulfonic anhydride; In dichloromethane; for 2h;

With potassium hydroxide; for 24h;

DOI:10.1021/jo035004b

Reference yield: 13.0%

octahydro-2(1H)-azecinone (6142-53-6) → 1-azabicyclo<5.3.0>decan-2-one (111633-56-8) + quinolizidin-4-one (491-40-7)

Guidance literature:

With [bis(acetoxy)iodo]benzene; iodine; In cyclohexane; at 40 ℃; for 1h; Irradiation;

DOI:10.1039/c39890001168

upstream raw materials:

5-pyrrolidin-2-yl-valeric acid ethyl ester

octahydro-2(1H)-azecinone

2-(3'-azidopropyl)-1-cyclohexanone

methanol

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