1-[(6-Chloro-3-pyridinyl)methyl]hexahydro-2-(nitromethylene)pyrimidine

Base Information

• Chemical Name: 1-[(6-Chloro-3-pyridinyl)methyl]hexahydro-2-(nitromethylene)pyrimidine
• CAS No.: 101336-64-5
• Molecular Formula: C₁₁H₁₃ClN₄O₂
• Molecular Weight: 268.703
• DSSTox Substance ID: DTXSID401154600
• Mol file: 101336-64-5.mol

Synonyms:SCHEMBL888465;DTXSID401154600;1-[(6-Chloro-3-pyridinyl)methyl]hexahydro-2-(nitromethylene)pyrimidine;101336-64-5

Chemical Property of 1-[(6-Chloro-3-pyridinyl)methyl]hexahydro-2-(nitromethylene)pyrimidine

Chemical Property:

• XLogP3: 2.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 268.0727034
• Heavy Atom Count: 18
• Complexity: 332

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s): A poison.
• Hazard Codes: A poison.:
• Safety Statements: A poison by intraperitoneal route. When heated to decomposition it emits toxic vapors of NOx a"> x and Cl−." target="_blank">A poison by intraperitoneal route. When heated to decomposition it emits toxic vapors of NOx a

MSDS Files:

Useful:

• Canonical SMILES: C1CNC(=C[N+](=O)[O-])N(C1)CC2=CN=C(C=C2)Cl

Technology Process of 1-[(6-Chloro-3-pyridinyl)methyl]hexahydro-2-(nitromethylene)pyrimidine

There total 4 articles about 1-[(6-Chloro-3-pyridinyl)methyl]hexahydro-2-(nitromethylene)pyrimidine 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: 56.0%

1,1-di(methylsulfanyl)-2-nitroethylene (13623-94-4) + 1-<(6-chloro-3-pyridinyl)methyl>-1,3-diaminopropane (101990-63-0) → 1-((6-chloropyridin-3-yl)methyl)-2-(nitromethylene)-hexahydropyrimidine (101336-64-5)

Guidance literature:

In ethanol; at 80 - 90 ℃; for 4h;

Reference yield: 56.0%

→ 1-((6-chloropyridin-3-yl)methyl)-2-(nitromethylene)hexahydropyrimidine (101336-64-5)

Guidance literature:

Reference yield: 39.0%

2-chloro-5-(chloromethyl)pyridine (70258-18-3) + 1,2,3,4,5,6-hexahydro-2-(nitromethylidene)pyrimidine (59760-97-3) → Nitromethylene neonicotinoid (101336-64-5)

Guidance literature:

With potassium hydroxide; In dimethyl sulfoxide; at 20 ℃;

DOI:10.1177/17475198211012237

upstream raw materials:

1,1-di(methylsulfanyl)-2-nitroethylene

1-<(6-chloro-3-pyridinyl)methyl>-1,3-diaminopropane

2-chloro-5-(chloromethyl)pyridine

1,2,3,4,5,6-hexahydro-2-(nitromethylidene)pyrimidine