4-[4-(4-Cyanophenyl)-1,4-diazepan-1-yl]benzonitrile

Base Information

• Chemical Name: 4-[4-(4-Cyanophenyl)-1,4-diazepan-1-yl]benzonitrile
• CAS No.: 232923-90-9
• Molecular Formula: C19H18N4
• Molecular Weight: 302.379
• NSC Number: 725999
• DSSTox Substance ID: DTXSID10441203
• Nikkaji Number: J1.097.947A
• Wikidata: Q82257862
• ChEMBL ID: CHEMBL24029
• Mol file: 232923-90-9.mol

Synonyms:232923-90-9;4-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]benzonitrile;CHEMBL24029;DTXSID10441203;NSC725999;NSC-725999;4,4-diazepine-1,4-(5H)-diyl)bisbenzonitr ile;4,4'-(Hexahydro-1H-1,4-diazepine-1,4-diyl)dibenzonitrile

Chemical Property of 4-[4-(4-Cyanophenyl)-1,4-diazepan-1-yl]benzonitrile

Chemical Property:

• XLogP3: 3.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 302.153146591
• Heavy Atom Count: 23
• Complexity: 424

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CN(CCN(C1)C2=CC=C(C=C2)C#N)C3=CC=C(C=C3)C#N

Technology Process of 4-[4-(4-Cyanophenyl)-1,4-diazepan-1-yl]benzonitrile

There total 1 articles about 4-[4-(4-Cyanophenyl)-1,4-diazepan-1-yl]benzonitrile 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: 80.0%

1,4-Diazacycloheptane (505-66-8) + 4-fluorobenzonitrile (1194-02-1,143234-87-1) → N,N'-bis-(4-cyanophenyl)homopiperazine (232923-90-9)

Guidance literature:

With potassium carbonate; In dimethyl sulfoxide; at 120 ℃;

DOI:10.1016/S0223-5234(99)80102-0

Reference yield: 74.0%

N,N'-bis-(4-cyanophenyl)homopiperazine (232923-90-9) → N,N′-bis(4-carboxyphenyl)-1,4-diazacycloheptane

Guidance literature:

N,N'-bis-(4-cyanophenyl)homopiperazine; With hydrogenchloride; for 48h; Reflux;

With potassium hydroxide; for 12h; Reflux;

DOI:10.1021/acs.inorgchem.6b01713

Reference yield:

ethanol (64-17-5) + N,N'-bis-(4-cyanophenyl)homopiperazine (232923-90-9) → C23H30N4O2*ClH

Guidance literature:

With hydrogenchloride; In tetrahydrofuran; chloroform; at 0 - 20 ℃;

DOI:10.1021/jm020375q

upstream raw materials:

1,4-Diazacycloheptane

4-fluorobenzonitrile

Downstream raw materials:

C₂₃H₃₀N₄O₂