4-(4-Ethylpiperazin-1-ylmethyl)benzoic acid

Base Information

• Chemical Name: 4-(4-Ethylpiperazin-1-ylmethyl)benzoic acid
• CAS No.: 895519-97-8
• Molecular Formula: C14H20N2O2
• Molecular Weight: 248.32
• Hs Code.: 2933599090
• DSSTox Substance ID: DTXSID10428099
• Mol file: 895519-97-8.mol

Synonyms:4-(4-Ethylpiperazin-1-ylmethyl)benzoic acid;895519-97-8;4-[(4-ethylpiperazin-1-yl)methyl]benzoic Acid;4-((4-ethylpiperazin-1-yl)methyl)benzoic acid;SCHEMBL3013154;DTXSID10428099;FYJVYOLTWZXGHQ-UHFFFAOYSA-N;AKOS000102298;GS-3707;4-(4-Ethylpiperazin-1-ylmethyl)benzoicacid;CS-0298538;FT-0762292;EN300-1196698;A861141

Chemical Property of 4-(4-Ethylpiperazin-1-ylmethyl)benzoic acid

Chemical Property:

• Vapor Pressure: 8.64E-07mmHg at 25°C
• Boiling Point: 390.3°C at 760 mmHg
• PKA: 4.31±0.10(Predicted)
• Flash Point: 189.8°C
• PSA: 43.78000
• Density: 1.144g/cm³
• LogP: 1.39810
• Storage Temp.: 2-8°C
• XLogP3: -0.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 248.152477885
• Heavy Atom Count: 18
• Complexity: 267

Purity/Quality:

97% ^*data from raw suppliers

4-(4-Ethylpiperazin-1-ylmethyl)benzoic acid 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCN1CCN(CC1)CC2=CC=C(C=C2)C(=O)O

Technology Process of 4-(4-Ethylpiperazin-1-ylmethyl)benzoic acid

There total 5 articles about 4-(4-Ethylpiperazin-1-ylmethyl)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:

C15H22N2O2 (415951-48-3) → 4-((4-ethylpiperazin-1-yl)methyl)benzoic acid (895519-97-8)

Guidance literature:

With water; sodium hydroxide; In methanol; at 100 ℃; for 2h;

DOI:10.1016/j.bmcl.2016.05.067

Reference yield:

benzyl 4-formylbenzoate (78767-55-2) → 4-((4-ethylpiperazin-1-yl)methyl)benzoic acid (895519-97-8)

Guidance literature:

Multi-step reaction with 4 steps

1: sodium tris(acetoxy)borohydride / dichloromethane / 20 °C

2: trifluoroacetic acid / dichloromethane / 2 h

3: sodium tris(acetoxy)borohydride / dichloromethane / 20 °C

4: sodium hydroxide; water / methanol / 2 h / 100 °C

With water; sodium tris(acetoxy)borohydride; trifluoroacetic acid; sodium hydroxide; In methanol; dichloromethane;

DOI:10.1016/j.bmcl.2016.05.067

Reference yield:

4-Carboxybenzaldehyde (619-66-9) → 4-((4-ethylpiperazin-1-yl)methyl)benzoic acid (895519-97-8)

Guidance literature:

Multi-step reaction with 5 steps

1.1: sodium hydride / N,N-dimethyl-formamide; mineral oil / 0.75 h

1.2: 5 h

2.1: sodium tris(acetoxy)borohydride / dichloromethane / 20 °C

3.1: trifluoroacetic acid / dichloromethane / 2 h

4.1: sodium tris(acetoxy)borohydride / dichloromethane / 20 °C

5.1: sodium hydroxide; water / methanol / 2 h / 100 °C

With water; sodium tris(acetoxy)borohydride; sodium hydride; trifluoroacetic acid; sodium hydroxide; In methanol; dichloromethane; N,N-dimethyl-formamide; mineral oil;

DOI:10.1016/j.bmcl.2016.05.067

upstream raw materials:

benzyl 4-formylbenzoate

4-Carboxybenzaldehyde

tert-butyl 4-[(4-methoxycarbonylphenyl)methyl]piperazine-1-carboxylate

methyl 4-(piperazin-1-ylmethyl)benzoate

Downstream raw materials:

4-((4-ethylpiperazin-1-yl)methyl)-N-(6-methyl-5-(4-(pyridin-3-yl)pyrimidin-2-ylamino)pyridin-3-yl)benzamide