3-Nitro-4-piperidin-1-ylbenzoic acid

Base Information

• Chemical Name: 3-Nitro-4-piperidin-1-ylbenzoic acid
• CAS No.: 26586-26-5
• Molecular Formula: C12H14 N2 O4
• Molecular Weight: 250.254
• Hs Code.: 2933399090
• European Community (EC) Number: 630-249-6
• DSSTox Substance ID: DTXSID80387068
• Wikidata: Q82180984
• Mol file: 26586-26-5.mol

Synonyms:3-nitro-4-piperidin-1-ylbenzoic acid;26586-26-5;3-nitro-4-(piperidin-1-yl)benzoic acid;MFCD00157001;Benzoic acid, 3-nitro-4-(1-piperidinyl)-;3-Nitro-4-piperidin-1-yl-benzoic acid;Benzoic acid,3-nitro-4-(1-piperidinyl)-;Cambridge id 5986304;Oprea1_154378;SCHEMBL2775026;DTXSID80387068;YVODCTHEVCBRCV-UHFFFAOYSA-N;AKOS000109236;3-Nitro-4-(1-piperidinyl)benzoic acid;3-nitro-4-(piperidin-1-yl)benzoicacid;VS-08053;3-NITRO-4-PIPERIDIN-1-YLBENZOICACID;BB 0245695;EU-0006869;FT-0678145;EN300-00039;Y13582;SR-01000451586;SR-01000451586-1;Z55982379

Chemical Property of 3-Nitro-4-piperidin-1-ylbenzoic acid

Chemical Property:

• Vapor Pressure: 5.85E-09mmHg at 25°C
• Melting Point: 201-203
• Boiling Point: 452°Cat760mmHg
• Flash Point: 227.2°C
• PSA: 86.36000
• Density: 1.344g/cm³
• LogP: 2.87150
• Storage Temp.: 2-8°C
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 250.09535693
• Heavy Atom Count: 18
• Complexity: 323

Purity/Quality:

98%min ^*data from raw suppliers

3-Nitro-4-(piperidin-1-yl)benzoicAcid ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CCN(CC1)C2=C(C=C(C=C2)C(=O)O)[N+](=O)[O-]

Technology Process of 3-Nitro-4-piperidin-1-ylbenzoic acid

There total 8 articles about 3-Nitro-4-piperidin-1-ylbenzoic 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%

piperidine (110-89-4) + 3-nitro-4-fluorobenzoic acid (453-71-4) → 3-nitro-4-(piperidin-1-yl)benzoic acid (26586-26-5)

Guidance literature:

In tetrahydrofuran; at 20 ℃; for 24h;

DOI:10.1002/poc.876

Reference yield: 94.0%

piperidine (110-89-4) + 4-chloro-3-nitrobenzoate (96-99-1) → 3-nitro-4-(piperidin-1-yl)benzoic acid (26586-26-5)

Guidance literature:

With D-myo-inositol; copper; caesium carbonate; In water; at 100 ℃;

DOI:10.1016/j.tetlet.2019.06.033

Reference yield:

ethyl 3-nitro-4-piperidin-1-ylbenzoate (71254-72-3) → 3-nitro-4-(piperidin-1-yl)benzoic acid (26586-26-5)

Guidance literature:

ethyl 3-nitro-4-piperidin-1-ylbenzoate; With lithium hydroxide; water; In tetrahydrofuran; at 20 ℃; for 5h;

With acetic acid; In water; pH=5;

upstream raw materials:

piperidine

3,4-dinitrobenzoic acid

4-chloro-3-nitrobenzoate

3-nitro-4-fluorobenzoic acid

Downstream raw materials:

1-{4-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-nitrophenyl}piperidine

3-nitro-4-piperidino-benzophenone

3-amino-4-piperidino-benzophenone

3-Nitro-4-piperidin-1-yl-benzoyl chloride

Refernces

• 1、 Zhou, Qifan,Du, Fangyu,Chen, Yuanguang,Fu, Yang,Chen, Guoliang. "“On Water” promoted N-arylation reactions using Cu (0)/myo-inositol catalytic system". supporting information. p. 1938 - 1941. Retrieved 2019/06/24.
• 2、 -. "OXADIAZOLE DIARYL COMPOUNDS". Page/Page column 54-55. . Retrieved 2009/05/29.