5-Amino-2-azepan-1-ylbenzonitrile hydrochloride

Base Information

• Chemical Name: 5-Amino-2-azepan-1-ylbenzonitrile hydrochloride
• CAS No.: 78252-09-2
• Molecular Formula: C₁₃H₁₇N₃
• Molecular Weight: 215.298
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID30700667
• Mol file: 78252-09-2.mol

Synonyms:1349716-03-5;5-Amino-2-azepan-1-ylbenzonitrile hydrochloride;5-amino-2-(azepan-1-yl)benzonitrile hydrochloride;5-AMINO-2-(1-AZEPANYL)BENZONITRILE HYDROCHLORIDE;5-amino-2-(azepan-1-yl)benzonitrile;hydrochloride;DTXSID30700667;ZDC71603;MFCD19442228;AKOS015888763;SB81764;BS-39815;5-amino-2-(azepan-1-yl)benzonitrilehydrochloride;5-Amino-2-(azepan-1-yl)benzonitrile--hydrogen chloride (1/1)

Chemical Property of 5-Amino-2-azepan-1-ylbenzonitrile hydrochloride

Chemical Property:

• PSA: 53.05000
• LogP: 3.96908
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 251.1189253
• Heavy Atom Count: 17
• Complexity: 260

Purity/Quality:

98%min ^*data from raw suppliers

5-Amino-2-(1-azepanyl)benzonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CCCN(CC1)C2=C(C=C(C=C2)N)C#N.Cl

Technology Process of 5-Amino-2-azepan-1-ylbenzonitrile hydrochloride

There total 1 articles about 5-Amino-2-azepan-1-ylbenzonitrile hydrochloride 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:

2-Azepan-1-yl-5-nitro-benzonitrile (78243-61-5) → 5-amino-2-homopiperidinobenzonitrile (78252-09-2)

Guidance literature:

Reference yield:

5-amino-2-homopiperidinobenzonitrile (78252-09-2) → 4-[2-(2-azepan-1-yl-5-chloro-benzoylamino)-ethyl]-benzoic acid

Guidance literature:

Multi-step reaction with 5 steps

1: 1.) aq. NaNO₂, HCl, 2.) Cu, HCl / 1.) from 0 deg C to 4 deg C, 2.) 20 deg C, 4 h

2: aq. KOH / 1.5 h / 160 °C

3: 18 percent aq. HCl / 7 h / Heating

4: 1.) N,N'-carbonyldiimidazole / 1.) THF, RT, 2 h, 2.) THF, RT, overnight

5: 89 percent / aq. KOH / dioxane; methanol / Ambient temperature

With hydrogenchloride; potassium hydroxide; copper; 1,1'-carbonyldiimidazole; sodium nitrite; In 1,4-dioxane; methanol;

DOI:10.1021/jm9810349

Reference yield:

5-amino-2-homopiperidinobenzonitrile (78252-09-2) → 2-azepan-1-yl-5-chloro-benzonitrile (78252-10-5)

Guidance literature:

With hydrogenchloride; copper; sodium nitrite; Multistep reaction; 1.) from 0 deg C to 4 deg C, 2.) 20 deg C, 4 h;

DOI:10.1021/jm9810349

upstream raw materials:

2-Azepan-1-yl-5-nitro-benzonitrile

Downstream raw materials:

2-azepan-1-yl-5-chloro-benzonitrile

5-chloro-2-hexamethyleneimino-benzoic acid

methyl 4-(2-(5-chloro-2-hexamethyleneimino-benzoylamino)-ethyl)-benzoate

1-(4-chlorophenyl)-N-(3-cyano-4-homopiperidinophenyl)-5-methylpyrazole-4-carboxamide

Refernces