4-[4-(Methylsulphonyl)-2-nitrophenyl]piperidine-4-amine, N1-BOC protected

Base Information

• Chemical Name: 4-[4-(Methylsulphonyl)-2-nitrophenyl]piperidine-4-amine, N1-BOC protected
• CAS No.: 849035-91-2
• Molecular Formula: C17H25 N3 O6 S
• Molecular Weight: 399.468
• Hs Code.: 2933399090
• European Community (EC) Number: 827-275-7
• DSSTox Substance ID: DTXSID701128191
• Mol file: 849035-91-2.mol

Synonyms:SCHEMBL4445873;SCHEMBL14008593;DTXSID701128191;ZIB03591;MFCD06245536;4-[4-(Methylsulphonyl)-2-nitrophenyl]piperidine-4-amine, N1-BOC protected;AKOS015959131;A1-49480;4-[4-(Methylsulphonyl)-2-nitrophenyl]piperidine-4-amine, N1-BOCprotected;1,1-Dimethylethyl 4-[[4-(methylsulfonyl)-2-nitrophenyl]amino]-1-piperidinecarboxylate;tert-Butyl 4-((4-(methylsulfonyl)-2-nitrophenyl)amino)piperidine-1-carboxylate

Chemical Property of 4-[4-(Methylsulphonyl)-2-nitrophenyl]piperidine-4-amine, N1-BOC protected

Chemical Property:

• Vapor Pressure: 2.66E-13mmHg at 25°C
• Refractive Index: 1.572
• Boiling Point: 576.7°C at 760 mmHg
• Flash Point: 302.6°C
• PSA: 129.91000
• Density: 1.317g/cm³
• LogP: 4.42460
• XLogP3: 3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 399.14640670
• Heavy Atom Count: 27
• Complexity: 641

Purity/Quality:

98%min ^*data from raw suppliers

4-[4-(Methylsulfonyl)-2-nitrophenyl]piperidine-4-amine, N1-Bocprotected ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)OC(=O)N1CCC(CC1)NC2=C(C=C(C=C2)S(=O)(=O)C)[N+](=O)[O-]

Technology Process of 4-[4-(Methylsulphonyl)-2-nitrophenyl]piperidine-4-amine, N1-BOC protected

There total 2 articles about 4-[4-(Methylsulphonyl)-2-nitrophenyl]piperidine-4-amine, N1-BOC protected 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: 98.0%

1-fluoro-4-methanesulfonyl-2-nitrobenzene (453-72-5) + 1-(tert-butoxycarbonyl)-4-aminopiperidine (87120-72-7) → tert-butyl 4-{[4-(methylsulfonyl)-2-nitrophenyl]amino}piperidine-1-carboxylate (849035-91-2)

Guidance literature:

With N-ethyl-N,N-diisopropylamine; In N,N-dimethyl-formamide; at 20 - 70 ℃;

Reference yield:

1-(methylsufonyl)-4-fluorobenzene (455-15-2) → tert-butyl 4-{[4-(methylsulfonyl)-2-nitrophenyl]amino}piperidine-1-carboxylate (849035-91-2)

Guidance literature:

Multi-step reaction with 2 steps

1: sulfuric acid; nitric acid / 2 h / 20 °C

2: N-ethyl-N,N-diisopropylamine / N,N-dimethyl-formamide / 20 - 70 °C

With sulfuric acid; nitric acid; N-ethyl-N,N-diisopropylamine; In N,N-dimethyl-formamide;

Reference yield: 100.0%

tert-butyl 4-{[4-(methylsulfonyl)-2-nitrophenyl]amino}piperidine-1-carboxylate (849035-91-2) → tert-butyl 4-{[2-amino-4-(methylsulfonyl)phenyl]amino}piperidine-1-carboxylate (1037834-94-8)

Guidance literature:

nickel; In tetrahydrofuran;

upstream raw materials:

1-fluoro-4-methanesulfonyl-2-nitrobenzene

1-(tert-butoxycarbonyl)-4-aminopiperidine

1-(methylsufonyl)-4-fluorobenzene

Downstream raw materials:

tert-butyl 4-{[2-amino-4-(methylsulfonyl)phenyl]amino}piperidine-1-carboxylate

1-[1-(2-cyclohexyl-2-oxoethyl)piperidin-4-yl]-5-(methylsulfonyl)-1,3-dihydro-2H-benzimidazol-2-one

1-[1-(2-(4-methylcyclohexyl)-2-oxoethyl)piperidin-4-yl]-5-(methylsulfonyl)-1,3-dihydro-2H-benzimidazol-2-one

1-{1-[2-(1-methylcyclohexyl)-2-oxoethyl]piperidin-4-yl}-5-(methylsulfonyl)-1,3-dihydro-2H-benzimidazol-2-one