3-{[4-(Tert-butoxycarbonyl)piperazin-1-yl]methyl}benzoic acid

Base Information

• Chemical Name: 3-{[4-(Tert-butoxycarbonyl)piperazin-1-yl]methyl}benzoic acid
• CAS No.: 500013-38-7
• Molecular Formula: C17H24N2O4
• Molecular Weight: 320.389
• Hs Code.: 2933599090
• DSSTox Substance ID: DTXSID20383741
• Mol file: 500013-38-7.mol

Synonyms:500013-38-7;3-{[4-(tert-butoxycarbonyl)piperazin-1-yl]methyl}benzoic acid;1-BOC-4-(3-CARBOXY-BENZYL)-PIPERAZINE;3-((4-(tert-butoxycarbonyl)piperazin-1-yl)methyl)benzoic acid;3-([4-(TERT-BUTOXYCARBONYL)PIPERAZIN-1-YL]METHYL)BENZOIC ACID;3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic Acid;1-(3-carboxyphenylmethyl)-4-Boc piperazine;3-({4-[(tert-butoxy)carbonyl]piperazin-1-yl}methyl)benzoic acid;1-Piperazinecarboxylicacid, 4-[(3-carboxyphenyl)methyl]-, 1-(1,1-dimethylethyl) ester;SCHEMBL4836517;DTXSID20383741;CXJBKOKDFABTQO-UHFFFAOYSA-N;MFCD04115219;AKOS015841589;AB19713;PS-7047;A7432;CS-0313181;FT-0604278;3-(4-N-Boc-Piperazin-1-yl)methylbenzoic?acid;3-[(4-Boc-piperazin-1-yl)methyl]benzoic acid;D86967;J-511487

Chemical Property of 3-{[4-(Tert-butoxycarbonyl)piperazin-1-yl]methyl}benzoic acid

Chemical Property:

• Appearance/Colour: Pale yellow.Solid
• Vapor Pressure: 3.53E-09mmHg at 25°C
• Melting Point: 173 °C
• Refractive Index: 1.562
• Boiling Point: 457.9 °C at 760 mmHg
• PKA: 4.01±0.10(Predicted)
• Flash Point: 230.7 °C
• PSA: 70.08000
• Density: 1.201 g/cm³
• LogP: 2.31330
• XLogP3: -0.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 320.17360725
• Heavy Atom Count: 23
• Complexity: 425

Purity/Quality:

99% ^*data from raw suppliers

3-{[4-(tert-Butoxycarbonyl)piperazin-1-yl]methyl}benzoic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC(C)(C)OC(=O)N1CCN(CC1)CC2=CC(=CC=C2)C(=O)O

Technology Process of 3-{[4-(Tert-butoxycarbonyl)piperazin-1-yl]methyl}benzoic acid

There total 1 articles about 3-{[4-(Tert-butoxycarbonyl)piperazin-1-yl]methyl}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: 74.0%

4-(3-(methoxycarbonyl)benzyl)-1-Boc-piperazine (203047-36-3) → tert-Butyl 4-(3-carboxybenzyl)piperazine-1-carboxylate (500013-38-7)

Guidance literature:

4-(3-(methoxycarbonyl)benzyl)-1-Boc-piperazine; With lithium hydroxide; In tetrahydrofuran; water; at 20 ℃; for 24h;

With potassium hydrogensulfate; In tetrahydrofuran; water; pH=5;

Reference yield: 23.0%

tert-Butyl 4-(3-carboxybenzyl)piperazine-1-carboxylate (500013-38-7) → tert-Butyl 4-(3-(hydroxymethyl)benzyl)piperazine-1-carboxylate (500013-39-8)

Guidance literature:

tert-Butyl 4-(3-carboxybenzyl)piperazine-1-carboxylate; With 4-methyl-morpholine; isobutyl chloroformate; In tetrahydrofuran; at 0 ℃; for 0.75h;

With sodium tetrahydroborate; In water; at 0 - 20 ℃; for 2h;

upstream raw materials:

4-(3-(methoxycarbonyl)benzyl)-1-Boc-piperazine

Downstream raw materials:

tert-Butyl 4-(3-(hydroxymethyl)benzyl)piperazine-1-carboxylate

Refernces