6-(4-(tert-Butoxycarbonyl)piperazin-1-yl)-5-chloronicotinic acid

Base Information

• Chemical Name: 6-(4-(tert-Butoxycarbonyl)piperazin-1-yl)-5-chloronicotinic acid
• CAS No.: 683241-92-1
• Molecular Formula: C15H20ClN3O4
• Molecular Weight: 341.794
• Hs Code.: 2933599090
• DSSTox Substance ID: DTXSID50469426
• Wikidata: Q82297146
• Mol file: 683241-92-1.mol

Synonyms:683241-92-1;6-(4-(tert-Butoxycarbonyl)piperazin-1-yl)-5-chloronicotinic acid;6-[4-(tert-Butoxycarbonyl)piperazino]-5-chloronicotinic acid;5-chloro-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic Acid;6-{4-[(tert-butoxy)carbonyl]piperazin-1-yl}-5-chloropyridine-3-carboxylic acid;6-[4-(tert-butoxycarbonyl)piperazin-1-yl]-5-chloronicotinic acid;SCHEMBL2418785;DTXSID50469426;ZJDPGWOBUURKFT-UHFFFAOYSA-N;6-(4-(tert-Butoxycarbonyl)piperazin-1-yl)-5-chloronicotinicacid;MFCD11841002;6-[4-(tert-butoxycarbonyl)piperazin-1-yl]-5-chloropyridine-3-carboxylic acid;AKOS005072573;GC-0777;J-518007;4-(5-Carboxy-3-chloro-pyridin-2-yl)-piperazine-1-carboxylic Acid tert-butyl Ester;4-(5-Carboxy-3chloro-pyridin-2-yl)-piperazine-1-carboxylic acid tert-butyl ester

Chemical Property of 6-(4-(tert-Butoxycarbonyl)piperazin-1-yl)-5-chloronicotinic acid

Chemical Property:

• Melting Point: 173～176℃
• Boiling Point: 505.2±50.0 °C(Predicted)
• PKA: 2.75±0.10(Predicted)
• PSA: 82.97000
• Density: 1.326±0.06 g/cm3(Predicted)
• LogP: 2.49320
• Storage Temp.: 2-8°C
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 341.1142338
• Heavy Atom Count: 23
• Complexity: 447

Purity/Quality:

98%min ^*data from raw suppliers

6-[4-(tert-Butoxycarbonyl)piperazino]-5-chloronicotinic acid >95% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)OC(=O)N1CCN(CC1)C2=C(C=C(C=N2)C(=O)O)Cl

Technology Process of 6-(4-(tert-Butoxycarbonyl)piperazin-1-yl)-5-chloronicotinic acid

There total 5 articles about 6-(4-(tert-Butoxycarbonyl)piperazin-1-yl)-5-chloronicotinic 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: 96.0%

5,6-dichloronicotinic acid (41667-95-2) + 1-t-Butoxycarbonylpiperazine (57260-71-6) → 6-(4-(tert-butoxycarbonyl)piperazin-1-yl)-5-chloronicotinic acid (683241-92-1)

Guidance literature:

With N-ethyl-N,N-diisopropylamine; In N,N-dimethyl acetamide; at 120 ℃; for 20h;

Reference yield:

4-(3-chloro-5-methoxycarbonyl-pyridin-2-yl)piperazine-1-carboxylic acid tert-butyl ester (683241-93-2) → 6-(4-(tert-butoxycarbonyl)piperazin-1-yl)-5-chloronicotinic acid (683241-92-1)

Guidance literature:

With water; lithium hydroxide; In methanol; at 20 ℃; Combinatorial reaction / High throughput screening (HTS);

DOI:10.1016/j.bmcl.2009.07.020

Reference yield:

methyl 2,3-dichloro-pyridine-5-carboxylate (56055-54-0) → 6-(4-(tert-butoxycarbonyl)piperazin-1-yl)-5-chloronicotinic acid (683241-92-1)

Guidance literature:

Multi-step reaction with 2 steps

1: potassium carbonate / N,N-dimethyl-formamide / 90 °C

2: water; lithium hydroxide / methanol / 20 °C

With water; potassium carbonate; lithium hydroxide; In methanol; N,N-dimethyl-formamide;

DOI:10.1016/j.bmcl.2010.12.114

upstream raw materials:

5,6-dichloronicotinic acid

1-t-Butoxycarbonylpiperazine

4-(3-chloro-5-methoxycarbonyl-pyridin-2-yl)piperazine-1-carboxylic acid tert-butyl ester

methyl 2,3-dichloro-pyridine-5-carboxylate

Downstream raw materials:

tert-butyl 4-(3-chloro-5-((perfluorophenoxy)carbonyl)pyridin-2-yl)piperazine-1-carboxylate

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