4-(4-benzylpiperazin-1-yl)benzoic Acid

Base Information

• Chemical Name: 4-(4-benzylpiperazin-1-yl)benzoic Acid
• CAS No.: 94038-26-3
• Molecular Formula: C18H20 N2 O2
• Molecular Weight: 296.369
• Hs Code.: 2933599090
• DSSTox Substance ID: DTXSID00406301
• Mol file: 94038-26-3.mol

Synonyms:94038-26-3;4-(4-benzylpiperazin-1-yl)benzoic Acid;4-(4-Benzyl-1-piperazinyl)benzoic acid;4-(4-BENZYL-PIPERAZIN-1-YL)-BENZOIC ACID;4-(4-Benzyl-piperazin-1-yl)-benzoicacid;BENZOIC ACID,4-[4-(PHENYLMETHYL)-1-PIPERAZINYL]-;SCHEMBL1066467;DTXSID00406301;HLZACPQJCRXAQY-UHFFFAOYSA-N;MFCD06203537;AKOS000260318;4-(4-benzylpiperazin-1-yl)benzoicAcid;FT-0604271;C78610;4-[4-(phenylmethyl)-1-piperazinyl]-benzoic acid

Chemical Property of 4-(4-benzylpiperazin-1-yl)benzoic Acid

Chemical Property:

• Vapor Pressure: 4.08E-10mmHg at 25°C
• Refractive Index: 1.625
• Boiling Point: 482.4°C at 760 mmHg
• Flash Point: 245.5°C
• PSA: 43.78000
• Density: 1.216g/cm³
• LogP: 2.70990
• Storage Temp.: 2-8°C
• XLogP3: 0.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 296.152477885
• Heavy Atom Count: 22
• Complexity: 352

Purity/Quality:

97% ^*data from raw suppliers

4-(4-Benzylpiperazin-1-yl)benzoicacid 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CN(CCN1CC2=CC=CC=C2)C3=CC=C(C=C3)C(=O)O

Technology Process of 4-(4-benzylpiperazin-1-yl)benzoic Acid

There total 4 articles about 4-(4-benzylpiperazin-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: 38.0%

4-(4-benzylpiperazin-1-yl)benzonitrile (90905-00-3) → 4-(4-benzylpiperazin-1-yl)benzoic acid (94038-26-3)

Guidance literature:

With hydrogenchloride; sodium hydroxide; In water; acetic acid;

Reference yield:

benzaldehyde (100-52-7) → 4-(4-benzylpiperazin-1-yl)benzoic acid (94038-26-3)

Guidance literature:

Multi-step reaction with 2 steps

1: sodium tris(acetoxy)borohydride / N,N-dimethyl-formamide / 16 h / 20 °C

2: sodium hydroxide / tetrahydrofuran; water; methanol / 16 h / 20 °C

With sodium tris(acetoxy)borohydride; sodium hydroxide; In tetrahydrofuran; methanol; water; N,N-dimethyl-formamide;

DOI:10.1016/j.xphs.2020.07.028

Reference yield:

ethyl 4-(piperazin-1-yl)benzoate (80518-57-6) → 4-(4-benzylpiperazin-1-yl)benzoic acid (94038-26-3)

Guidance literature:

Multi-step reaction with 2 steps

1: sodium tris(acetoxy)borohydride / N,N-dimethyl-formamide / 16 h / 20 °C

2: sodium hydroxide / tetrahydrofuran; water; methanol / 16 h / 20 °C

With sodium tris(acetoxy)borohydride; sodium hydroxide; In tetrahydrofuran; methanol; water; N,N-dimethyl-formamide;

DOI:10.1016/j.xphs.2020.07.028

upstream raw materials:

4-(4-benzylpiperazin-1-yl)benzonitrile

benzaldehyde

ethyl 4-(piperazin-1-yl)benzoate

Downstream raw materials:

(S)-N-[5-(4-Methylpiperazin-1-yl)-3,4-dihydro-2H-1-benzopyran-3-yl]-4-(4-benzylpiperazin-1-yl)benzamide

(R)-N-8-(4-Methylpiperazin-1-yl)-1,2,3,4-tetrahydro-2-naphthyl-4-(4-benzylpiperazin-1-yl)benzamide

C₂₉H₃₄N₄O₃

C₂₈H₃₂N₄O