Ethyl 4-(azepan-1-yl)-3-nitrobenzoate

Base Information

• Chemical Name: Ethyl 4-(azepan-1-yl)-3-nitrobenzoate
• CAS No.: 71302-98-2
• Molecular Formula: C15H20N2O4
• Molecular Weight: 292.335
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID60500298
• Wikidata: Q82351777
• Mol file: 71302-98-2.mol

Synonyms:ethyl 4-(azepan-1-yl)-3-nitrobenzoate;71302-98-2;ethyl 3-nitro-4-(azepan-1-yl)benzoate;ethyl 4-azepan-1-yl-3-nitrobenzoate;Ethyl 3-nitro-4-(hexamethyleneimin-1-yl)benzoate;DTXSID60500298;MFCD09038311;AKOS015833383;ethyl4-(azepan-1-yl)-3-nitrobenzoate

Chemical Property of Ethyl 4-(azepan-1-yl)-3-nitrobenzoate

Chemical Property:

• PSA: 75.36000
• LogP: 3.74010
• XLogP3: 3.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 292.14230712
• Heavy Atom Count: 21
• Complexity: 361

Purity/Quality:

98%min ^*data from raw suppliers

Ethyl 3-Nitro-4-(azepan-1-yl)benzoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C1=CC(=C(C=C1)N2CCCCCC2)[N+](=O)[O-]

Technology Process of Ethyl 4-(azepan-1-yl)-3-nitrobenzoate

There total 2 articles about Ethyl 4-(azepan-1-yl)-3-nitrobenzoate 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:

hexamethylene imine (111-49-9) + ethyl 4-fluoro-3-nitrobenzoate (367-80-6) → ethyl 4-(azepan-1-yl)-3-nitrobenzoate (71302-98-2)

Guidance literature:

In N,N-dimethyl-formamide; at 60 ℃; for 4h;

Reference yield:

→ ethyl 4-(azepan-1-yl)-3-nitrobenzoate (71302-98-2)

Guidance literature:

entspr.4-Chlorverb., Hexamethylenimin;

Reference yield: 98.0%

methanol (67-56-1) + ethyl 4-(azepan-1-yl)-3-nitrobenzoate (71302-98-2) + sodium methylate (124-41-4) → methyl 4-(azepan-1-yl)-3-nitrobenzoate

Guidance literature:

at 50 ℃;

DOI:10.1021/acs.jmedchem.8b00884

upstream raw materials:

hexamethylene imine

ethyl 4-fluoro-3-nitrobenzoate

Downstream raw materials:

4-azepan-1-yl-3-nitro-benzoic acid