1-(5-Bromopyrimidin-2-yl)-1,4-diazepane

Base Information

• Chemical Name: 1-(5-Bromopyrimidin-2-yl)-1,4-diazepane
• CAS No.: 849021-44-9
• Molecular Formula: C₉H₁₃BrN₄
• Molecular Weight: 257.133
• Hs Code.: 2933599590
• European Community (EC) Number: 674-376-5
• DSSTox Substance ID: DTXSID10375498
• Wikidata: Q82164043
• Mol file: 849021-44-9.mol

Synonyms:849021-44-9;1-(5-bromopyrimidin-2-yl)-1,4-diazepane;1-(5-Bromopyrimidin-2-yl)[1,4]diazepane;1-(5-bromopyrimidin-2-yl)-[1,4]-diazepane;1-(5-bromo-pyrimidin-2-yl)-[1,4]diazepane;SCHEMBL3188491;DTXSID10375498;XKAYYTATJMNDJA-UHFFFAOYSA-N;ZIB02144;MFCD03426069;AKOS009158643;PS-5940;SB58265;1-(5-Bromopyrimidin-2-yl)homopiperazine;FT-0647288;1-(5-Bromo-2-pyrimidinyl)-1,4-diazepane, AldrichCPR

Chemical Property of 1-(5-Bromopyrimidin-2-yl)-1,4-diazepane

Chemical Property:

• Vapor Pressure: 1.94E-06mmHg at 25°C
• Melting Point: 203～207℃
• Refractive Index: 1.568
• Boiling Point: 394.7ºC at 760 mmHg
• PKA: 9.87±0.20(Predicted)
• Flash Point: 192.5ºC
• PSA: 41.05000
• Density: 1.443g/cm3
• LogP: 1.43260
• XLogP3: 1.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 256.03236
• Heavy Atom Count: 14
• Complexity: 170

Purity/Quality:

98%min ^*data from raw suppliers

1-(5-Bromopyrimidin-2-yl)-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=NC=C(C=N2)Br

Technology Process of 1-(5-Bromopyrimidin-2-yl)-1,4-diazepane

There total 2 articles about 1-(5-Bromopyrimidin-2-yl)-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: 85.0%

1,4-Diazacycloheptane (505-66-8) + 5-Bromo-2-chloropyrimidine (32779-36-5) → 1-(5-bromopyrimidin-2-yl)-1,4-diazepane (849021-44-9)

Guidance literature:

In acetonitrile; at 50 ℃; for 3h;

Reference yield: 76.0%

tert-butyl 4-(5-bromopyrimidin-2-yl)-1,4-diazepane-1-carboxylate (1374144-73-6) → 1-(5-bromopyrimidin-2-yl)-1,4-diazepane (849021-44-9)

Guidance literature:

With hydrogenchloride; In 1,4-dioxane; at 20 ℃; for 16h;

DOI:10.1021/acsmedchemlett.9b00455

upstream raw materials:

1,4-Diazacycloheptane

5-Bromo-2-chloropyrimidine

tert-butyl 4-(5-bromopyrimidin-2-yl)-1,4-diazepane-1-carboxylate