Methyl 3-nitro-4-piperidin-1-ylbenzoate

Base Information

• Chemical Name: Methyl 3-nitro-4-piperidin-1-ylbenzoate
• CAS No.: 32117-05-8
• Molecular Formula: C13H16N2O4
• Molecular Weight: 264.281
• DSSTox Substance ID: DTXSID201208124
• Nikkaji Number: J851.948J
• Mol file: 32117-05-8.mol

Synonyms:methyl 3-nitro-4-piperidin-1-ylbenzoate;32117-05-8;methyl 3-nitro-4-(piperidin-1-yl)benzoate;Oprea1_030535;SCHEMBL195322;Benzoic acid, 3-nitro-4-(1-piperidinyl)-, methyl ester;PACMVJMRAUYEKK-UHFFFAOYSA-N;DTXSID201208124;methyl 3-nitro-4-piperidinobenzoate;MFCD02916637;STK729620;AKOS001726973;LS-07930;methyl3-nitro-4-(piperidin-1-yl)benzoate;BB 0246135;CS-0318105;EU-0053145;methyl 3-nitro-4-(piperidine-1-yl)benzoate;3-Nitro-4-piperidinobenzoic acid methyl ester;SR-01000537439;SR-01000537439-1;3-Nitro-4-piperidin-1-yl-benzoic acid methyl ester

Chemical Property of Methyl 3-nitro-4-piperidin-1-ylbenzoate

Chemical Property:

• XLogP3: 2.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 264.11100700
• Heavy Atom Count: 19
• Complexity: 336

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: COC(=O)C1=CC(=C(C=C1)N2CCCCC2)[N+](=O)[O-]

Technology Process of Methyl 3-nitro-4-piperidin-1-ylbenzoate

There total 13 articles about Methyl 3-nitro-4-piperidin-1-ylbenzoate 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: 76.0%

N-(4-[methyl 4-benzoxycarbonyl])piperidine (10338-58-6) → methyl 3-nitro-4-(piperidin-1-yl)benzoate (32117-05-8)

Guidance literature:

With sodium cyanide; nitromethane; bis-[(trifluoroacetoxy)iodo]benzene; In water; at 20 ℃; for 3h;

DOI:10.1021/acs.orglett.9b00751

Reference yield:

acetoacetic acid methyl ester (105-45-3) + C13H22N3O2(1+)*F6P(1-) → methyl 3-nitro-4-(piperidin-1-yl)benzoate (32117-05-8) + methyl 2-hydroxy-5-nitrobenzoate (17302-46-4)

Guidance literature:

With potassium tert-butylate; In tetrahydrofuran; at 20 ℃; for 12h;

DOI:10.1021/ol017149f

Reference yield:

piperidine (110-89-4) + 4-fluoro-3-nitro-benzoic acid methyl ester (329-59-9) → methyl 3-nitro-4-(piperidin-1-yl)benzoate (32117-05-8)

Guidance literature:

In N,N-dimethyl-formamide; at 20 ℃; for 2h;

upstream raw materials:

methyl 3-nitro-4-chlorobenzoate

piperidine

methyl 4-bromo-3-nitrobenzoate

methyl ester of 4-iodo-3-nitrobenzoic acid

Downstream raw materials:

C₁₃H₁₆INO₂

3-Amino-4-piperidino-benzoesaeuremethylester