2-(6-Cyano-1H-benzimidazol-1-yl)-5-nitropyrimidin-4-yl thiocyanate

Base Information

• Chemical Name: 2-(6-Cyano-1H-benzimidazol-1-yl)-5-nitropyrimidin-4-yl thiocyanate
• CAS No.: 1018978-50-1
• Molecular Formula: C13H5N7O2S
• Molecular Weight: 323
• DSSTox Substance ID: DTXSID60693811
• Wikidata: Q72508698
• Mol file: 1018978-50-1.mol

Synonyms:1018978-50-1;SCHEMBL1265724;DTXSID60693811;BKINTJAXGLIKMI-UHFFFAOYSA-N;AKOS015995424;2-(6-Cyano-1H-benzimidazol-1-yl)-5-nitropyrimidin-4-yl thiocyanate;6-cyano-1-(5-nitro-4-thiocyanatopyrimidin-2-yl)-1H-benzo[d]imidazole;3-(5-nitro-4-thiocyanatopyrimidin-2-yl)-3H-benzo[d]imidazole-5-carbonitrile

Chemical Property of 2-(6-Cyano-1H-benzimidazol-1-yl)-5-nitropyrimidin-4-yl thiocyanate

Chemical Property:

• PSA: 162.30000
• Density: 1.66
• LogP: 2.69176
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 2
• Exact Mass: 323.02254360
• Heavy Atom Count: 23
• Complexity: 564

Purity/Quality:

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

3-(5-NITRO-4-THIOCYANATO-PYRIMIDIN-2-YL)-3H-BENZOIMIDAZOLE-5-CARBONITRILE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC2=C(C=C1C#N)N(C=N2)C3=NC=C(C(=N3)SC#N)[N+](=O)[O-]

Technology Process of 2-(6-Cyano-1H-benzimidazol-1-yl)-5-nitropyrimidin-4-yl thiocyanate

There total 2 articles about 2-(6-Cyano-1H-benzimidazol-1-yl)-5-nitropyrimidin-4-yl thiocyanate 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:

C12H7N7O2S (1337956-05-4) + trimethyl orthoformate (149-73-5) → 3-(5-nitro-4-thiocyanatopyrimidin-2-yl)-3H-benzo[d]imidazole-5-carbonitrile (1018978-50-1)

Guidance literature:

In methanol; at 20 ℃; for 2h;

Reference yield:

C14H9N5O2S + trimethyl orthoformate (149-73-5) → 3-(5-nitro-4-thiocyanatopyrimidin-2-yl)-3H-benzo[d]imidazole-5-carbonitrile (1018978-50-1)

Guidance literature:

In methanol; at 20 ℃; for 2h;

Reference yield:

3-(5-nitro-4-thiocyanatopyrimidin-2-yl)-3H-benzo[d]imidazole-5-carbonitrile (1018978-50-1) + (1R,4R)-4-(tert-butyldiphenylsilyloxy)-1,2,3,4-tetrahydronaphthalen-1-amine (1018978-49-8) → 3-(4-((1R,4R)-4-(tert-butyldiphenylsilyloxy)-1,2,3,4-tetrahydronaphthalen-1-ylamino)-5-nitropyrimidin-2-yl)-3H-benzo[d]imidazole-5-carbonitrile (1083302-64-0)

Guidance literature:

With N-ethyl-N,N-diisopropylamine; In tetrahydrofuran; at 0 - 20 ℃;

upstream raw materials:

C₁₂H₇N₇O₂S

trimethyl orthoformate

Downstream raw materials:

3-(4-((1R,4R)-4-(tert-butyldiphenylsilyloxy)-1,2,3,4-tetrahydronaphthalen-1-ylamino)-5-nitropyrimidin-2-yl)-3H-benzo[d]imidazole-5-carbonitrile

3-(5-amino-4-((1R,4R)-4-(tert-butyldiphenylsilyloxy)-1,2,3,4-tetrahydronaphthalen-1-ylamino)-pyrimidin-2-yl)-3H-benzo[d]imidazole-5-carbonitrile

3-(9-((1R,4R)-4-(tert-butyldiphenylsilyloxy)-1,2,3,4-tetrahydronaphthalen-1-yl)-7-methyl-8-oxo-8,9-dihydro-7H-purin-2-yl)-3H-benzo[d]imidazole-5-carbonitrile

3-(9-((1R,4R)-4-(tert-butyldiphenylsilyloxy)-1,2,3,4-tetrahydronaphthalen-1-yl)-8-oxo-8,9-dihydro-7H-purin-2-yl)-3H-benzo[d]imidazole-5-carbonitrile

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