2-(4-Methylpiperidin-1-yl)-5-nitrobenzoic acid

Base Information

• Chemical Name: 2-(4-Methylpiperidin-1-yl)-5-nitrobenzoic acid
• CAS No.: 78243-27-3
• Molecular Formula: C13H16 N2 O4
• Molecular Weight: 264.281
• Hs Code.: 2933399090
• DSSTox Substance ID: DTXSID00387929
• ChEMBL ID: CHEMBL1493307
• Mol file: 78243-27-3.mol

Synonyms:2-(4-methylpiperidin-1-yl)-5-nitrobenzoic acid;78243-27-3;5-Nitro-2-(4-methylpiperidin-1-yl)benzoic acid;2-(4-METHYLPIPERIDIN-1-YL)-5-NITROBENZOICACID;MLS000578970;Oprea1_710694;SCHEMBL1672017;CHEMBL1493307;DTXSID00387929;ISYLQMMLDFSLPI-UHFFFAOYSA-N;HMS2555H22;MFCD01788141;AKOS000113935;SMR000198792;BB 0244166;EN300-09176;2-(4-methyl-1-piperidinyl)-5-nitrobenzoic acid;SR-01000266531;2-(4-Methyl-piperidin-1-yl)-5-nitro-benzoic acid;2-(4-methyl-piperidine-1-yl)-5-nitrobenzoic acid;SR-01000266531-1;2-(4-Methyl-piperidin-1-yl)-5-nitro-benzoic acid;Z55984893

Chemical Property of 2-(4-Methylpiperidin-1-yl)-5-nitrobenzoic acid

Chemical Property:

• Vapor Pressure: 5.01E-09mmHg at 25°C
• Boiling Point: 453.8°C at 760 mmHg
• Flash Point: 228.3°C
• PSA: 86.36000
• Density: 1.282g/cm3
• LogP: 3.11750
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 264.11100700
• Heavy Atom Count: 19
• Complexity: 347

Purity/Quality:

98%min ^*data from raw suppliers

5-Nitro-2-(4-methylpiperidin-1-yl)benzoic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1CCN(CC1)C2=C(C=C(C=C2)[N+](=O)[O-])C(=O)O

Technology Process of 2-(4-Methylpiperidin-1-yl)-5-nitrobenzoic acid

There total 1 articles about 2-(4-Methylpiperidin-1-yl)-5-nitrobenzoic 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: 87.0%

4-methylpiperidin (626-58-4) + 2-chloro-5-nitrobenzoic acid (2516-96-3) → 2-(4-methyl-piperidin-1-yl)-5-nitro-benzoic acid (78243-27-3)

Guidance literature:

With potassium carbonate; In ethanol; for 60h; Heating;

DOI:10.1248/cpb.45.1470

Reference yield: 55.0%

2-(4-methyl-piperidin-1-yl)-5-nitro-benzoic acid (78243-27-3) → 2-(4-methyl-1-piperidinyl)-5-nitrobenzoyl chloride (132439-20-4)

Guidance literature:

With phosphorus pentachloride; In benzene; at 60 ℃; for 5h;

DOI:10.1021/jm00109a004

Reference yield:

2-(4-methyl-piperidin-1-yl)-5-nitro-benzoic acid (78243-27-3) → 5-amino-2-(4-methyl-piperidin-1-yl)-benzoic acid (78243-68-2)

Guidance literature:

With hydrogen; palladium on activated charcoal; In N,N-dimethyl-formamide; at 20 ℃; for 1h; under 750.06 Torr;

DOI:10.1021/jm9810349

upstream raw materials:

4-methylpiperidin

2-chloro-5-nitrobenzoic acid

Downstream raw materials:

2-(4-methyl-1-piperidinyl)-5-nitrobenzoyl chloride

5-amino-2-(4-methyl-piperidin-1-yl)-benzoic acid

5-chloro-2-(4-methyl-piperidino)-benzoic acid

methyl 4-(2-(5-chloro-2-(4-methyl-piperidino)-benzoylamino)-ethyl)-benzoate

Refernces

• 1、 -. "New Compounds". Page/Page column 41. . Retrieved 2011/11/06.
• 2、 Kumazawa, Eiji,Hirotani, Kenji,Burford, S. Clifford,Kawagoe, Keiichi,Miwa, Tamotsu,Mitsui, Ikuo,Ejima, Akio. "Synthesis and antitumor activity of novel benzophenone derivatives". . p. 1470 - 1474. Retrieved 2007/10/03.