4-(Azepan-1-yl)-3-nitrobenzoic acid

Base Information

• Chemical Name: 4-(Azepan-1-yl)-3-nitrobenzoic acid
• CAS No.: 92109-03-0
• Molecular Formula: C13H16 N2 O4
• Molecular Weight: 264.281
• Hs Code.: 2916399090
• DSSTox Substance ID: DTXSID80387927
• Wikidata: Q82182535
• Mol file: 92109-03-0.mol

Synonyms:4-(azepan-1-yl)-3-nitrobenzoic acid;92109-03-0;4-azepan-1-yl-3-nitrobenzoic acid;3-Nitro-4-(hexamethyleneimin-1-yl)benzoic acid;4-Azepan-1-yl-3-nitro-benzoic acid;Oprea1_543044;SCHEMBL2773181;DTXSID80387927;NLOLIKPXLGXANL-UHFFFAOYSA-N;MFCD02112882;4-(azepan-1-yl)-3-nitrobenzoicacid;AKOS000114500;FT-0678147;EN300-00038;SR-01000575322;SR-01000575322-1;Z55982395;BENZOIC ACID,4-(HEXAHYDRO-1H-AZEPIN-1-YL)-3-NITRO-

Chemical Property of 4-(Azepan-1-yl)-3-nitrobenzoic acid

Chemical Property:

• Vapor Pressure: 2.47E-09mmHg at 25°C
• Boiling Point: 462°Cat760mmHg
• Flash Point: 233.2°C
• PSA: 86.36000
• Density: 1.296g/cm³
• LogP: 3.26160
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 264.11100700
• Heavy Atom Count: 19
• Complexity: 334

Purity/Quality:

97% ^*data from raw suppliers

3-Nitro-4-(hexamethyleneimin-1-yl)benzoic acid ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CCCN(CC1)C2=C(C=C(C=C2)C(=O)O)[N+](=O)[O-]

Technology Process of 4-(Azepan-1-yl)-3-nitrobenzoic acid

There total 3 articles about 4-(Azepan-1-yl)-3-nitrobenzoic acid 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: 100.0%

hexamethylene imine (111-49-9) + 3-nitro-4-fluorobenzoic acid (453-71-4) → 4-azepan-1-yl-3-nitro-benzoic acid (92109-03-0)

Guidance literature:

In tetrahydrofuran; at 20 ℃; for 1h;

DOI:10.1124/mol.115.102731

Reference yield:

ethyl 4-(azepan-1-yl)-3-nitrobenzoate (71302-98-2) → 4-azepan-1-yl-3-nitro-benzoic acid (92109-03-0)

Guidance literature:

ethyl 4-(azepan-1-yl)-3-nitrobenzoate; With lithium hydroxide; water; In N,N-dimethyl-formamide; at 20 ℃; for 16h;

With acetic acid; In water; pH=5;

Reference yield:

→ 4-azepan-1-yl-3-nitro-benzoic acid (92109-03-0)

Guidance literature:

4-Chlor-3-nitro-benzoesaeure, Hexamethylenimin (H2O, 50-60grad);

upstream raw materials:

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

hexamethylene imine

3-nitro-4-fluorobenzoic acid