Tert-butyl 4-[2-(aminomethyl)phenyl]piperazine-1-carboxylate

Base Information

• Chemical Name: Tert-butyl 4-[2-(aminomethyl)phenyl]piperazine-1-carboxylate
• CAS No.: 174855-53-9
• Molecular Formula: C16H25 N3 O2
• Molecular Weight: 291.393
• Hs Code.: 2933599090
• European Community (EC) Number: 882-821-1
• DSSTox Substance ID: DTXSID00406907
• Mol file: 174855-53-9.mol

Synonyms:174855-53-9;Tert-butyl 4-[2-(aminomethyl)phenyl]piperazine-1-carboxylate;1-BOC-4-[2-(AMINOMETHYL)PHENYL]PIPERAZINE;tert-Butyl 4-(2-(aminomethyl)phenyl)piperazine-1-carboxylate;1-Boc-4-(2-aminomethyl-phenyl)-piperazine;MFCD04115066;1-Piperazinecarboxylic acid, 4-[2-(aminomethyl)phenyl]-, 1,1-dimethylethyl ester;SCHEMBL110163;DTXSID00406907;UINNZXQKTNAOBL-UHFFFAOYSA-N;ZGA85553;AC2604;AKOS016005992;AB19555;CS-11374;SY018126;CS-0214610;EN300-183408;A811697;W-206075;2-(4-t-Butoxycarbonylpiperazin-1-yl)phenylmethylamine;4-(2-aminomethyl-phenyl)-piperazine-1-carboxylic acid tert-butyl ester;tert-Butyl 4-[2-(aminomethyl)phenyl]piperazine-1-carboxylate, AldrichCPR

Chemical Property of Tert-butyl 4-[2-(aminomethyl)phenyl]piperazine-1-carboxylate

Chemical Property:

• Vapor Pressure: 1.3E-07mmHg at 25°C
• Refractive Index: 1.553
• Boiling Point: 430.4°Cat760mmHg
• PKA: 9.95±0.10(Predicted)
• Flash Point: 214.1°C
• PSA: 58.80000
• Density: 1.121g/cm³
• LogP: 2.90560
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 291.19467705
• Heavy Atom Count: 21
• Complexity: 346

Purity/Quality:

97% ^*data from raw suppliers

1-Boc-4-[2-(aminomethyl)phenyl]piperazine ^*data from reagent suppliers

Safty Information:

• Pictogram(s): T
• Hazard Codes: T
• Statements: 25
• Safety Statements: 45

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)OC(=O)N1CCN(CC1)C2=CC=CC=C2CN

Technology Process of Tert-butyl 4-[2-(aminomethyl)phenyl]piperazine-1-carboxylate

There total 3 articles about Tert-butyl 4-[2-(aminomethyl)phenyl]piperazine-1-carboxylate 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:

4-(2-cyano-phenyl)-piperazine-1-carboxylic acid tert-butyl ester (179250-25-0) → tert-butyl 4-(2-(aminomethyl)phenyl)piperazine-1-carboxylate (174855-53-9)

Guidance literature:

With sodium tetrahydroborate; trifluoroacetic acid; In tetrahydrofuran; at 20 ℃;

DOI:10.1021/jm0304109

Reference yield:

di-tert-butyl dicarbonate (24424-99-5) → tert-butyl 4-(2-(aminomethyl)phenyl)piperazine-1-carboxylate (174855-53-9)

Guidance literature:

Multi-step reaction with 2 steps

1: aq. K₂CO₃ / tetrahydrofuran / 1 h / 20 °C

2: sodium borohydride; trifluoroacetic acid / tetrahydrofuran / 20 °C

With sodium tetrahydroborate; potassium carbonate; trifluoroacetic acid; In tetrahydrofuran;

DOI:10.1021/jm0304109

Reference yield:

2-fluorobenzonitrile (394-47-8) → tert-butyl 4-(2-(aminomethyl)phenyl)piperazine-1-carboxylate (174855-53-9)

Guidance literature:

Multi-step reaction with 3 steps

1: potassium carbonate / dimethyl sulfoxide / 16 h / 20 °C

2: potassium carbonate / tetrahydrofuran; water / 2 h / 20 °C

3: hydrogen; ammonium hydroxide / methanol; water; tetrahydrofuran / 336 h / 20 °C / 5171.62 Torr / Autoclave

With ammonium hydroxide; hydrogen; potassium carbonate; In tetrahydrofuran; methanol; water; dimethyl sulfoxide;

upstream raw materials:

4-(2-cyano-phenyl)-piperazine-1-carboxylic acid tert-butyl ester

di-tert-butyl dicarbonate

2-fluorobenzonitrile

Downstream raw materials:

4-{2-[(4-chloro-1-oxo-1,2-dihydro-phthalazin-6-ylamino)-methyl]-phenyl}-piperazine-1-carboxylic acid tert-butyl ester

1-tert-butoxycarbonyl-4-[2-(((methylsulfonyl)amino)methyl)phenyl]piperazine

1-tert-butoxycarbonyl-4-[2-((dimethylamino)methyl)phenyl]piperazine

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