1-Pyrimidin-2-yl-1,4-diazepane

Base Information

• Chemical Name: 1-Pyrimidin-2-yl-1,4-diazepane
• CAS No.: 21279-57-2
• Molecular Formula: C9H14N4
• Molecular Weight: 178.23
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID70378248
• Wikidata: Q72504930
• Mol file: 21279-57-2.mol

Synonyms:1-pyrimidin-2-yl-1,4-diazepane;21279-57-2;1-(pyrimidin-2-yl)-1,4-diazepane;1-(2-Pyrimidinyl)homopiperazine;1-PYRIMIDIN-2-YL-[1,4]DIAZEPANE;1-(2-pyrimidyl)homopiperazine;SCHEMBL1254909;1-(2-Pyrimidyl)-homopiperazine;DTXSID70378248;LZOGPVCTSDAYIP-UHFFFAOYSA-N;1-(2-Pyrimidinyl)-1,4-diazepane;MFCD06738258;STK801426;AKOS000128007;AM84741;GS-5608;SB56637;BB 0248126;CS-0270851;FT-0744109;EN300-145348;H10166;A879170

Chemical Property of 1-Pyrimidin-2-yl-1,4-diazepane

Chemical Property:

• Appearance/Colour: yellow liquid
• Vapor Pressure: 8.03E-05mmHg at 25°C
• Refractive Index: 1.537
• Boiling Point: 341.5 °C at 760 mmHg
• PKA: 9.99±0.20(Predicted)
• Flash Point: 160.3 °C
• PSA: 41.05000
• Density: 1.1 g/cm³
• LogP: 0.67010
• Storage Temp.: 2-8°C
• Sensitive.: Air Sensitive
• XLogP3: 0.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 178.121846464
• Heavy Atom Count: 13
• Complexity: 145

Purity/Quality:

98%,99%, ^*data from raw suppliers

1-pyrimidin-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=CC=N2

Technology Process of 1-Pyrimidin-2-yl-1,4-diazepane

There total 3 articles about 1-Pyrimidin-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: 41.6%

1,4-Diazacycloheptane (505-66-8) + 2-chloropyrimidine (1722-12-9,1195939-87-7) → 1-(2-Pyrimidinyl)homopiperazine (21279-57-2)

Guidance literature:

In ethanol; 1.) ice bath, 2.) room temperature;

DOI:10.1248/cpb.39.2288

Reference yield:

C14H22N4O2 (1100227-52-8) → 1-(2-Pyrimidinyl)homopiperazine (21279-57-2)

Guidance literature:

With hydrogenchloride; water; In ethyl acetate; at 20 ℃; for 12h;

DOI:10.1016/j.bmcl.2008.10.076

Reference yield:

→ 1-(2-Pyrimidinyl)homopiperazine (21279-57-2)

Guidance literature:

2-Chlor-pyrimidin, Homopiperazin;

DOI:10.1021/jm00312a010

upstream raw materials:

1,4-Diazacycloheptane

2-chloropyrimidine

C₁₄H₂₂N₄O₂

Downstream raw materials:

C₂₄H₃₀F₃N₅O₃

Refernces

• 1、 Ahn, Jin Hee,Park, Woul Seong,Jun, Mi Ae,Shin, Mi Sik,Kang, Seung Kyu,Kim, Ki Young,Rhee, Sang Dal,Bae, Myung Ae,Kim, Kwang Rok,Kim, Sung Gyu,Kim, Sun Young,Sohn, Sang Kwon,Kang, Nam Sook,Lee, Jie Oh,Lee, Duck Hyung,Cheon, Hyae Gyeong,Kim, Sung Soo. "Synthesis and biological evaluation of homopiperazine derivatives with β-aminoacyl group as dipeptidyl peptidase IV inhibitors". scheme or table. p. 6525 - 6529. Retrieved 2009/09/06.
• 2、 -. "Piperazinylacylpiperidine derivatives, their preparation and therapeutic use thereof". Page/Page column 21. . Retrieved 2008/06/13.