1-(4-Nitrophenyl)-1,4-diazepane

Base Information

• Chemical Name: 1-(4-Nitrophenyl)-1,4-diazepane
• CAS No.: 214124-83-1
• Molecular Formula: C11H15 N3 O2
• Molecular Weight: 221.259
• DSSTox Substance ID: DTXSID80407851
• Wikidata: Q82213196
• Mol file: 214124-83-1.mol

Synonyms:1-(4-nitrophenyl)-1,4-diazepane;214124-83-1;1-(4-NITROPHENYL)-[1,4]DIAZEPANE;SCHEMBL942183;DTXSID80407851;LIQIZDGKPDHEPC-UHFFFAOYSA-N;1-(4-nitrophenyl)[1,4]diazepane;1-(4-nitrophenyl)-1, 4-diazepane;MFCD00448001;AKOS000161331;1-(4-Nitro-phenyl)-[1,4]diazepane;EN300-235842;hexahydro-1-(4-nitrophenyl)-1H-1,4-diazepine;F2158-1106

Chemical Property of 1-(4-Nitrophenyl)-1,4-diazepane

Chemical Property:

• Vapor Pressure: 1.02E-06mmHg at 25°C
• Refractive Index: 1.564
• Boiling Point: 403.5°Cat760mmHg
• Flash Point: 197.8°C
• PSA: 61.09000
• Density: 1.181g/cm³
• LogP: 2.31150
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 221.116426730
• Heavy Atom Count: 16
• Complexity: 234

Purity/Quality:

NLT 98% ^*data from raw suppliers

1-(4-Nitrophenyl)-1,4-diazepane 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1CNCCN(C1)C2=CC=C(C=C2)[N+](=O)[O-]
• Uses: 1-(4-Nitrophenyl)-1,4-diazepane is used as a reactant in the preparation of proline derivatives as dipeptidyl peptidase IV (DPP-IV) inhibitors for treating DPP-IV related diseases.

Technology Process of 1-(4-Nitrophenyl)-1,4-diazepane

There total 8 articles about 1-(4-Nitrophenyl)-1,4-diazepane 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: 66.0%

4-Fluoronitrobenzene (350-46-9,178603-76-4) + tert-butyl 1,4-diazepine-1-carboxylate (112275-50-0) → 1-(4-nitrophenyl)-[1,4]diazepane (214124-83-1)

Guidance literature:

With potassium carbonate; In DMF (N,N-dimethyl-formamide); at 100 ℃; for 16h;

Reference yield: 53.0%

1,4-Diazacycloheptane (505-66-8) + para-nitrophenyl bromide (586-78-7) → 1-(4-nitrophenyl)-[1,4]diazepane (214124-83-1)

Guidance literature:

With potassium carbonate; In dimethyl sulfoxide; at 80 ℃;

DOI:10.1021/jm060262x

Reference yield: 42.0%

1,4-Diazacycloheptane (505-66-8) + 4-chlorobenzonitrile (100-00-5) → 1-(4-nitrophenyl)-[1,4]diazepane (214124-83-1)

Guidance literature:

1,4-Diazacycloheptane; 4-chlorobenzonitrile; In butan-1-ol; for 24.25h; Reflux;

With potassium carbonate; In water;

upstream raw materials:

1,4-Diazacycloheptane

4-Fluoronitrobenzene

para-nitrophenyl bromide

tert-butyl 1,4-diazepine-1-carboxylate

Downstream raw materials:

2-chloro-1-[4-(4-nitrophenyl)[1,4]diazepan-1-yl]ethanone

2-hydroxy-N,N, N-trimethyl-3-[4-(4-nitrophenyl)-1,4-diazepan-1-yl]propan-1-aminium Acetate

1-[(3,4-dihydro-6-hydroxy-2,5,7,8-tetramethyl-2H-1-benzopyran-2-yl)carbonyl]hexahydro-4-(4-nitrophenyl)-1H-1,4-diazepine

1-methyl-4-(4-nitro-phenyl)-[1,4]-diazepane

Refernces

• 1、 -. "2-OXO-2- (2-PHENYL-5,6,7,8-TETRAHYDRO-INDOLIZIN-3-YL) -ACETAMIDE DERIVATIVES AND RELATED COMPOUNDS AS ANTIFUNGAL AGENTS". Page/Page column 17. . Retrieved 2011/02/15.
• 2、 -. "THIENOPYRIDINE DERIVATIVES". Page/Page column 96. . Retrieved 2010/11/26.