6-nitro-2-piperidin-4-yl-1H-benzimidazole

Base Information

• Chemical Name: 6-nitro-2-piperidin-4-yl-1H-benzimidazole
• CAS No.: 521298-40-8
• Molecular Formula: C12H14N4O2
• Molecular Weight: 246.26500
• DSSTox Substance ID: DTXSID70364146
• Nikkaji Number: J2.053.333A
• Wikidata: Q82147934
• ChEMBL ID: CHEMBL352091
• Mol file: 521298-40-8.mol

Synonyms:6-nitro-2-piperidin-4-yl-1H-benzimidazole;521298-40-8;2-(PIPERIDIN-4-YL)-1H-BENZO[D]IMIDAZOL-5-AMINE;CHEMBL352091;SCHEMBL7970187;DTXSID70364146;AKOS003295927;AKOS040819551;2-(4-Piperidinyl)-5-nitro-1H-benzimidazole;6-nitro-2-(piperidin-4-yl)-1H-1,3-benzodiazole

Chemical Property of 6-nitro-2-piperidin-4-yl-1H-benzimidazole

Chemical Property:

• Boiling Point: 526.9±40.0 °C(Predicted)
• PKA: 9.21±0.10(Predicted)
• PSA: 86.53000
• Density: 1.337±0.06 g/cm3(Predicted)
• LogP: 2.79010
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 246.11167570
• Heavy Atom Count: 18
• Complexity: 314

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CNCCC1C2=NC3=C(N2)C=C(C=C3)[N+](=O)[O-]

Technology Process of 6-nitro-2-piperidin-4-yl-1H-benzimidazole

There total 3 articles about 6-nitro-2-piperidin-4-yl-1H-benzimidazole 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: 95.0%

4-(5-nitro-1H-benzoimidazol-2-yl)-piperidine-1-carboxylic acid tert-butyl ester (578709-59-8) → 5-nitro-2-piperidin-4-yl-1H-benzoimidazole (521298-40-8)

Guidance literature:

With trifluoroacetic acid; In dichloromethane; at 25 ℃;

DOI:10.1016/j.bmcl.2003.11.031

Reference yield:

N-[(tert-butoxy)carbonyl]piperidine-4-carboxylic acid (84358-13-4,174286-31-8) → 5-nitro-2-piperidin-4-yl-1H-benzoimidazole (521298-40-8)

Guidance literature:

Multi-step reaction with 2 steps

1.1: 4-(dimethylamino)pyridine; EDC / dimethylformamide / 4 h / 25 °C

1.2: 66 percent / aq. NaOH / dimethylformamide / 100 °C

2.1: 95 percent / TFA / CH₂Cl₂ / 25 °C

With dmap; N-(3-dimethylaminopropyl)-N-ethylcarbodiimide; trifluoroacetic acid; In dichloromethane; N,N-dimethyl-formamide;

DOI:10.1016/j.bmcl.2003.11.031

Reference yield:

4-Nitrophenylene-1,2-diamine (99-56-9) → 5-nitro-2-piperidin-4-yl-1H-benzoimidazole (521298-40-8)

Guidance literature:

Multi-step reaction with 2 steps

1.1: 4-(dimethylamino)pyridine; EDC / dimethylformamide / 4 h / 25 °C

1.2: 66 percent / aq. NaOH / dimethylformamide / 100 °C

2.1: 95 percent / TFA / CH₂Cl₂ / 25 °C

With dmap; N-(3-dimethylaminopropyl)-N-ethylcarbodiimide; trifluoroacetic acid; In dichloromethane; N,N-dimethyl-formamide;

DOI:10.1016/j.bmcl.2003.11.031

upstream raw materials:

4-(5-nitro-1H-benzoimidazol-2-yl)-piperidine-1-carboxylic acid tert-butyl ester

N-[(tert-butoxy)carbonyl]piperidine-4-carboxylic acid

4-Nitrophenylene-1,2-diamine

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