1-Phenyl-1,4-diazepane

Base Information

• Chemical Name: 1-Phenyl-1,4-diazepane
• CAS No.: 61903-27-3
• Molecular Formula: C11H16N2
• Molecular Weight: 176.261
• Hs Code.: 2933990090
• European Community (EC) Number: 819-393-2
• DSSTox Substance ID: DTXSID10448353
• Nikkaji Number: J1.570.567A
• Wikidata: Q82267321
• Mol file: 61903-27-3.mol

Synonyms:1-phenyl-1,4-diazepane;61903-27-3;1-PHENYL-[1,4]DIAZEPANE;phenylhomopiperazine;SCHEMBL3066756;DTXSID10448353;FAJGKPMGLMWSKW-UHFFFAOYSA-N;AMY15031;1-Phenylhexahydro-1H-1,4-diazepine;MFCD00489693;AKOS009143578;AS-41694;CS-0250528;FT-0649502;EN300-51218;A21404

Chemical Property of 1-Phenyl-1,4-diazepane

Chemical Property:

• Vapor Pressure: 0.001mmHg at 25°C
• Refractive Index: 1.533
• Boiling Point: 300.056 °C at 760 mmHg
• Flash Point: 137.559 °C
• PSA: 15.27000
• Density: 1.004 g/cm³
• LogP: 1.88010
• Storage Temp.: 2-8°C
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 176.131348519
• Heavy Atom Count: 13
• Complexity: 141

Purity/Quality:

97% ^*data from raw suppliers

1-phenyl-1,4-diazepane ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CNCCN(C1)C2=CC=CC=C2

Technology Process of 1-Phenyl-1,4-diazepane

There total 5 articles about 1-Phenyl-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: 100.0%

4-phenyl-1,4-diazepane-1-carboxylic acid tert-butyl ester (868063-55-2) → 4-phenylhomopiperazine (61903-27-3)

Guidance literature:

4-phenyl-1,4-diazepane-1-carboxylic acid tert-butyl ester; With hydrogenchloride; methanol; In 1,4-dioxane; at 20 ℃; for 1h;

With sodium hydrogencarbonate; In water;

Reference yield: 11.0%

1,4-Diazacycloheptane (505-66-8) + iodobenzene (591-50-4) → 4-phenylhomopiperazine (61903-27-3)

Guidance literature:

With dichlorobis(tri-O-tolylphosphine)palladium; sodium t-butanolate; In various solvent(s); at 169 ℃; for 24h;

DOI:10.1248/cpb.49.1314

Reference yield:

bromobenzene (108-86-1,52753-63-6) + tert-butyl 1,4-diazepine-1-carboxylate (112275-50-0) → 4-phenylhomopiperazine (61903-27-3)

Guidance literature:

bromobenzene; tert-butyl 1,4-diazepine-1-carboxylate; With tri-tert-butyl phosphine; sodium t-butanolate; palladium diacetate; In o-xylene; at 120 ℃; for 1h;

With trifluoroacetic acid; In o-xylene;

upstream raw materials:

1,4-Diazacycloheptane

iodobenzene

bromobenzene

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

Downstream raw materials:

7-[3-(4-Phenyl-[1,4]diazepan-1-yl)-propoxy]-chromen-4-one

5-[3-(4-Phenyl-hexahydro-1,4-diazepin-1-yl)propoxy]-3,4-dihydrocarbostyril

N-(1-isopropylpiperidin-4-yl)-6-methoxy-2-(4-phenyl-1,4-diazepan-1-yl)-7-(3-(pyrrolidin-1-yl)propoxy)quinazolin-4-amine

C₂₂H₂₄N₄O₂