2-Propylazepane

Base Information

• Chemical Name: 2-Propylazepane
• CAS No.: 13748-14-6
• Molecular Formula: C₉H₁₉N
• Molecular Weight: 141.257
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID70393613
• Nikkaji Number: J3.340.722J
• Mol file: 13748-14-6.mol

Synonyms:2-propylazepane;13748-14-6;2-PROPYLHEXAHYDROAZEPINE;1H-Azepine, hexahydro-2-propyl-;2-propyl-azepane;2-propylazacycloheptane;2-Propylhexahydro-1H-azepine;DTXSID70393613;BBL021309;STK894017;AKOS005638640

Chemical Property of 2-Propylazepane

Chemical Property:

• Boiling Point: 193-194 °C(Press: 750 Torr)
• PKA: 11.30±0.40(Predicted)
• PSA: 12.03000
• Density: 0.810±0.06 g/cm3(Predicted)
• LogP: 2.64750
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 141.151749610
• Heavy Atom Count: 10
• Complexity: 80.8

Purity/Quality:

99%min ^*data from raw suppliers

2-propylazepane ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCC1CCCCCN1

Technology Process of 2-Propylazepane

There total 8 articles about 2-Propylazepane 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: 85.0%

2-allyl-1-(1-phenylethyl)azepane → (R*S*)-2-propylazepane hydrochloide (13748-14-6)

Guidance literature:

With hydrogen; palladium(II) hydroxide; In ethanol; at 20 ℃; for 24h; under 2250.23 Torr;

DOI:10.1016/j.tetlet.2020.152405

Reference yield: 77.0%

tert-Butyl-[1-(2-propyl-azepan-1-yl)-meth-(E)-ylidene]-amine (89656-45-1) → (R*S*)-2-propylazepane hydrochloide (13748-14-6)

Guidance literature:

With potassium hydroxide; In methanol; water; at 60 ℃; for 12h;

DOI:10.1021/ja00323a035

Reference yield:

2-Propyl-1-aza-cyclohept-1-en (3338-05-4) → (R*S*)-2-propylazepane hydrochloide (13748-14-6) + 3-cyclohexylpropan-1-amine (4361-44-8)

Guidance literature:

With diisobutylaluminium hydride; In hexane; at 0 ℃; for 1h; Inert atmosphere;

DOI:10.15227/orgsyn.066.0185

upstream raw materials:

tri-n-propylaluminum

cyclohexanone oxime methanesulfonate

tert-Butyl-[1-(2-propyl-azepan-1-yl)-meth-(E)-ylidene]-amine

[1-Azepan-1-yl-meth-(E)-ylidene]-tert-butyl-amine

Refernces

• 1、 Maruoka, Keiji,Nakai, Shuichi,Yamamoto, Hisashi. "2-Propyl-1-azacycloheptane from cyclohexanone oxime". . p. 185 - 185. Retrieved 2017/05/20.
• 2、 Hattori, Kazunobu,Matsumura, Yasushi,Miyazaki, Tohru,Maruoka, Keiji,Yamamoto, Hisashi. "Successive Beckmann Rearrangement-Alkylation Sequence by Organoaluminium Reagnts. A Simple Route to dl-Pumiliotoxin C". . p. 7368 - 7370. Retrieved 2007/10/02.