7-[2-(2-Chloropyrimidin-4-yl)hydrazinyl]-3,4,5,6-tetrahydro-2H-azepine

Base Information

• Chemical Name: 7-[2-(2-Chloropyrimidin-4-yl)hydrazinyl]-3,4,5,6-tetrahydro-2H-azepine
• CAS No.: 917757-17-6
• Molecular Formula: C₁₀H₁₄ClN₅
• Molecular Weight: 239.708
• DSSTox Substance ID: DTXSID10582180
• Mol file: 917757-17-6.mol

Synonyms:917757-17-6;7-[2-(2-Chloropyrimidin-4-yl)hydrazinyl]-3,4,5,6-tetrahydro-2H-azepine;DTXSID10582180

Chemical Property of 7-[2-(2-Chloropyrimidin-4-yl)hydrazinyl]-3,4,5,6-tetrahydro-2H-azepine

Chemical Property:

• XLogP3: 1.7
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 239.0937732
• Heavy Atom Count: 16
• Complexity: 245

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CCC(=NCC1)NNC2=NC(=NC=C2)Cl

Technology Process of 7-[2-(2-Chloropyrimidin-4-yl)hydrazinyl]-3,4,5,6-tetrahydro-2H-azepine

There total 1 articles about 7-[2-(2-Chloropyrimidin-4-yl)hydrazinyl]-3,4,5,6-tetrahydro-2H-azepine 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: 70.2%

O-methylcaprolactim (2525-16-8) + (2-chloropyrimidin-4-yl)hydrazine (52476-87-6) → 1-(azepan-2-ylidene)-2-(2-chloropyrimidin-4-yl)hydrazine (917757-17-6)

Guidance literature:

In acetic acid; at 35 - 40 ℃; for 4h;

DOI:10.1002/jhet.5570430520

Reference yield:

1-(azepan-2-ylidene)-2-(2-chloropyrimidin-4-yl)hydrazine (917757-17-6) → 2-(2-p-tolyloxy-pyrimidin-4-yl)-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-3-one

Guidance literature:

Multi-step reaction with 2 steps

1.1: 44.3 percent / NEt₃; DMAP / CH₂Cl₂ / 10 h / -10 - 20 °C

2.1: NaH / dimethylformamide / 0.5 h / 20 °C

2.2: 63 percent / dimethylformamide / 20 °C

With dmap; sodium hydride; triethylamine; In dichloromethane; N,N-dimethyl-formamide;

DOI:10.1002/jhet.5570430520

Reference yield:

1-(azepan-2-ylidene)-2-(2-chloropyrimidin-4-yl)hydrazine (917757-17-6) → 2-(2-o-tolyloxy-pyrimidin-4-yl)-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-3-one

Guidance literature:

Multi-step reaction with 2 steps

1.1: 44.3 percent / NEt₃; DMAP / CH₂Cl₂ / 10 h / -10 - 20 °C

2.1: NaH / dimethylformamide / 0.5 h / 20 °C

2.2: 44 percent / dimethylformamide / 20 °C

With dmap; sodium hydride; triethylamine; In dichloromethane; N,N-dimethyl-formamide;

DOI:10.1002/jhet.5570430520

upstream raw materials:

O-methylcaprolactim

(2-chloropyrimidin-4-yl)hydrazine