Methyl 4-(methylamino)-3-nitrobenzoate

Base Information

• Chemical Name: Methyl 4-(methylamino)-3-nitrobenzoate
• CAS No.: 36242-50-9
• Molecular Formula: C9H10N2O4
• Molecular Weight: 210.189
• Hs Code.: 2918300090
• DSSTox Substance ID: DTXSID40428865
• Nikkaji Number: J1.802.835B
• Wikidata: Q82241700
• ChEMBL ID: CHEMBL242816
• Mol file: 36242-50-9.mol

Synonyms:methyl 4-(methylamino)-3-nitrobenzoate;36242-50-9;Methyl 4-(methylamino)-3-nitrobenzenecarboxylate;Benzoic acid, 4-(methylamino)-3-nitro-, methyl ester;CHEMBL242816;methyl 4-methylamino-3-nitrobenzoate;2-(methylamino)-5-(methoxycarbonyl)-3-nitrobenzene;Methyl4-(methylamino)-3-nitrobenzoate;4-Methylamino-3-nitro-benzoic acid methyl ester;SCHEMBL1726941;DTXSID40428865;RUJMPEWZLDVEAV-UHFFFAOYSA-N;BDBM50209966;MFCD09862450;AKOS005073058;methyl 4-methylamino-3-nitro-benzoate;CS-W006664;HD-0736;methyl 4-(methylamino)-3-nitro-benzoate;4-methylamino-3-nitrobenzoic acid methyl ester;EN300-208166;4-methylamino-3-nitro-benzoic acid-methyl ester;3-Nitro-4-(methylamino)benzoic acid methyl ester;A874396;J-522256

Chemical Property of Methyl 4-(methylamino)-3-nitrobenzoate

Chemical Property:

• Melting Point: 145 °C
• Boiling Point: 362.3±32.0 °C(Predicted)
• PKA: -2.72±0.25(Predicted)
• PSA: 84.15000
• Density: 1.325±0.06 g/cm3(Predicted)
• LogP: 2.01930
• Storage Temp.: Keep in dark place,Inert atmosphere,Room temperature
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 210.06405680
• Heavy Atom Count: 15
• Complexity: 251

Purity/Quality:

98%min ^*data from raw suppliers

Methyl4-(Methylamino)-3-nitrobenzoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CNC1=C(C=C(C=C1)C(=O)OC)[N+](=O)[O-]

Technology Process of Methyl 4-(methylamino)-3-nitrobenzoate

There total 10 articles about Methyl 4-(methylamino)-3-nitrobenzoate 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: 100.0%

4-fluoro-3-nitro-benzoic acid methyl ester (329-59-9) + methylamine (74-89-5) → 4-methylamino-3-nitro-benzoic acid methyl ester (36242-50-9)

Guidance literature:

In tetrahydrofuran; at 0 - 20 ℃;

Reference yield: 97.0%

methyl 4-amino-3-nitrobenzoate (3987-92-6) + dimethyl sulfate (77-78-1) → 4-methylamino-3-nitro-benzoic acid methyl ester (36242-50-9)

Guidance literature:

methyl 4-amino-3-nitrobenzoate; With sodium hydroxide; potassium carbonate; tetrabutylammomium bromide; In toluene; at 40 ℃; for 1h;

dimethyl sulfate; In toluene; for 2h;

Reference yield: 96.0%

methyl 3-nitro-4-chlorobenzoate (14719-83-6) + methylamine (74-89-5) → 4-methylamino-3-nitro-benzoic acid methyl ester (36242-50-9)

Guidance literature:

With sodium acetate; In acetonitrile; for 7h; Heating / reflux;

upstream raw materials:

4-(methoxycarbonyl)-2-nitro-N,N-dimethylaniline

sulfuric acid

nitric acid

methyl 3-nitro-4-chlorobenzoate

Downstream raw materials:

methyl 1-methyl-2-oxo-2,3-dihydro-1H-benzo[d]imidazole-5-carboxylate

1-methyl-2-phenyl-1H-benzo[d]imidazole-5-carboxylic acid

methyl 1-methyl-1H-benzo[d]imidazole-5-carboxylate

2-amino-1-methyl-1H-1,3-benzodiazole-5-carboxylic acid

Refernces

• 1、 -. "STING AGONISTS AND USES THEREOF". Paragraph 00717. . Retrieved 2020/07/14.
• 2、 Chang, Kang,Chen, Jian-Qin,Shi, Yan-Xia,Sun, Mei-Jian,Li, Peng-Fei,Zhao, Zhen-Jiang,Zhu, Wei-Ping,Li, Hong-Lin,Xu, Yu-Fang,Li, Bao-Ju,Qian, Xu-Hong. "The discovery of new scaffold of plant activators: From salicylic acid to benzotriazole". . p. 919 - 926. Retrieved 2017/05/16.