4-(4-(Tert-butoxycarbonyl)piperazin-1-yl)benzoic acid

Base Information

• Chemical Name: 4-(4-(Tert-butoxycarbonyl)piperazin-1-yl)benzoic acid
• CAS No.: 162046-66-4
• Molecular Formula: C16H22N2O4
• Molecular Weight: 306.362
• Hs Code.: 2933599090
• European Community (EC) Number: 630-156-0
• DSSTox Substance ID: DTXSID40383728
• Wikidata: Q72510427
• Mol file: 162046-66-4.mol

Synonyms:162046-66-4;4-(4-(tert-butoxycarbonyl)piperazin-1-yl)benzoic acid;4-[4-(tert-butoxycarbonyl)piperazino]benzoic acid;4-(4-carboxyphenyl)piperazine-1-carboxylic acid tert-butyl ester;4-(4-Carboxy-phenyl)-piperazine-1-carboxylic acid tert-butyl ester;MFCD04115067;4-(4-boc-1-piperazineyl)benzoic acid;4-(4-boc-piperazin-1-yl)benzoic acid;1-boc-4-(4-carboxy-phenyl)-piperazine;4-[4-(tert-butoxycarbonyl)piperazin-1-yl]benzoic acid;Boc-piperazine-benzoic acid;4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic Acid;4-{4-[(tert-butoxy)carbonyl]piperazin-1-yl}benzoic acid;4-(4-boc-piperazin-1-yl)-benzoic acid;1-piperazinecarboxylic acid, 4-(4-carboxyphenyl)-, 1-(1,1-dimethylethyl) ester;4-(4-(tert-butoxycarbonyl)piperazino)benzoic acid;1-(4-carboxyphenyl)-4-Boc piperazine;4-(4-carboxy-phenyl)-piperazine-1-carboxylic acid tert-butyl ester, AldrichCPR;4-(4-tert-butoxycarbonylpiperazin-1-yl)benzoic acid;1-(4-boc-piperazin-1-yl)-benzoic acid;SCHEMBL63633;4-(4-(tert-butoxycarbonyl)piperazin-1-yl)benzoicacid;AMY4767;DTXSID40383728;BEDWYXZFIYMEJG-UHFFFAOYSA-N;4-(4-Boc-1-piperazinyl)benzoic Acid;AKOS005762931;4-(4-Carboxy-phenyl)-piperazine-1-c;4-(N-Boc-N'-piperazinyl)benzoic acid;AB19557;CS-W013965;HY-W013249;CS-10264;SY021259;A3597;FT-0604276;EN300-3409664;4-(4-t-butoxycarbonylpiperazin-1-yl)benzoic acid;W-205890;4-(4-(1,1-dimethylethoxycarbonyl) piperazinyl)benzoic acid;4-(4-Carboxyphenyl)piperazine-1-carboxylic acidtert-butyl ester;4-(4-carboxy-phenyl)-piperazine-1-carboxylic acidtert-butyl ester;4-(4-carboxyphenyl)-1-piperazinecarboxylic acid, 1-(1,1-dimethylethyl) ester;4-(4-Carboxyphenyl)piperazine-1-carboxylic acid tert-butyl ester

Chemical Property of 4-(4-(Tert-butoxycarbonyl)piperazin-1-yl)benzoic acid

Chemical Property:

• Vapor Pressure: 6.65E-10mmHg at 25°C
• Melting Point: 50 °C
• Boiling Point: 476.9 °C at 760 mmHg
• PKA: 5.12±0.10(Predicted)
• Flash Point: 242.2 °C
• PSA: 70.08000
• Density: 1.213 g/cm³
• LogP: 2.44480
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 306.15795719
• Heavy Atom Count: 22
• Complexity: 403

Purity/Quality:

97% ^*data from raw suppliers

4-(4-(tert-Butoxycarbonyl)piperazin-1-yl)benzoicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 20/21/22-36/37/38
• Safety Statements: 22-26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 4-(4-(Tert-butoxycarbonyl)piperazin-1-yl)benzoic acid

There total 12 articles about 4-(4-(Tert-butoxycarbonyl)piperazin-1-yl)benzoic acid 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: 100.0%

4-(4-methoxycarbonyl-phenyl)-piperazine-1-carboxylic acid tert-butyl ester (158985-36-5) → 4-(4-(1,1-dimethylethoxycarbonyl)piperazin-1-yl)benzoic acid (162046-66-4)

Guidance literature:

With ethanol; sodium hydroxide; In tetrahydrofuran; at 60 ℃; for 3h; Time;

Reference yield: 87.0%

4-(4-ethoxycarbonylphenyl)piperazine-1-carboxylic acid tert-butyl ester (234082-33-8) → 4-(4-(1,1-dimethylethoxycarbonyl)piperazin-1-yl)benzoic acid (162046-66-4)

Guidance literature:

With sodium hydroxide; In ethanol;

Reference yield: 45.0%

di-tert-butyl dicarbonate (24424-99-5) + C11H13N2O2(1-)*Na(1+) → 4-(4-(1,1-dimethylethoxycarbonyl)piperazin-1-yl)benzoic acid (162046-66-4)

Guidance literature:

With potassium carbonate; In tetrahydrofuran; water; at 0 - 20 ℃; for 4h;

DOI:10.1016/j.bmcl.2016.05.067

upstream raw materials:

4-(4-ethoxycarbonylphenyl)piperazine-1-carboxylic acid tert-butyl ester

4-fluorobenzoic acid ethyl ester

1-t-Butoxycarbonylpiperazine

ethyl 4-(piperazin-1-yl)benzoate

Downstream raw materials:

4-{4-[3-nitro-4-(2-phenylsulfanyl-ethylamino)-benzenesulfonylaminocarbonyl]-phenyl}-piperazine-1-carboxylic acid tert-butyl ester

(R)-tert-butyl 4-(4-(4-(4-(dimethylamino)-1-(phenylthio)butan-2-ylamino)-3-nitrophenylsulfonylcarbamoyl)phenyl)piperazine-1-carboxylate