4-(Piperazine-1-carbonyl)-benzoic acid

Base Information

• Chemical Name: 4-(Piperazine-1-carbonyl)-benzoic acid
• CAS No.: 691394-20-4
• Molecular Formula: C12H14N2O3
• Molecular Weight: 234.25
• Hs Code.: 2933599090
• European Community (EC) Number: 673-871-3
• DSSTox Substance ID: DTXSID10365995
• Mol file: 691394-20-4.mol

Synonyms:4-(Piperazine-1-carbonyl)-benzoic acid;691394-20-4;4-(piperazine-1-carbonyl)benzoic Acid;MFCD04116560;SCHEMBL23140495;DTXSID10365995;GS3275;AKOS003590944;FS-5593;4-(piperazin-1-ylcarbonyl)benzoic acid;CS-0319566;PENTAMETHYLCYCLOPENTADIENYLTANTALUMTETRACHLORIDE

Chemical Property of 4-(Piperazine-1-carbonyl)-benzoic acid

Chemical Property:

• Vapor Pressure: 1.29E-09mmHg at 25°C
• Melting Point: >245°C
• Refractive Index: 1.591
• Boiling Point: 469.5°C at 760 mmHg
• PKA: 3.94±0.10(Predicted)
• Flash Point: 237.7°C
• PSA: 69.64000
• Density: 1.279g/cm³
• LogP: 0.69690
• XLogP3: -2
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 234.10044231
• Heavy Atom Count: 17
• Complexity: 292

Purity/Quality:

99% ^*data from raw suppliers

4-[(Piperazin-1-yl)carbonyl]benzoic acid 98.0% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CN(CCN1)C(=O)C2=CC=C(C=C2)C(=O)O

Technology Process of 4-(Piperazine-1-carbonyl)-benzoic acid

There total 1 articles about 4-(Piperazine-1-carbonyl)-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:

4-(4-(tert-butoxycarbonyl)piperazine-1-carbonyl)benzoic acid → C12H14N2O3 (691394-20-4)

Guidance literature:

With hydrogenchloride; In methanol; diethyl ether;

DOI:10.1016/j.bmcl.2012.07.019

Reference yield:

C12H14N2O3 (691394-20-4) → C22H22F3N3O4

Guidance literature:

Multi-step reaction with 2 steps

1: benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine

2: hydrogenchloride / methanol; diethyl ether

With hydrogenchloride; benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine; In methanol; diethyl ether;

DOI:10.1016/j.bmcl.2012.07.019

Reference yield:

C12H14N2O3 (691394-20-4) + (3R)-3-[(1,1-dimethylethoxycarbonyl)amino]-4-(2,4,5-trifluorophenyl)butanoic acid (486460-00-8,922178-94-7) → t-butyl [(2R)-4-[4-(4-carboxybenzoyl)-1-piperazinyl]-1-(2,4,5-trifluorophenyl)-4-oxobutyl]carbamate (910550-48-0)

Guidance literature:

With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine;

DOI:10.1016/j.bmcl.2012.07.019

Downstream raw materials:

t-butyl [(2R)-4-[4-(4-carboxybenzoyl)-1-piperazinyl]-1-(2,4,5-trifluorophenyl)-4-oxobutyl]carbamate

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