2-{5-nitro-2-methyl-1H-imidazol-1-yl}ethyl 4-nitrobenzoate

Base Information

Chemical Name:2-{5-nitro-2-methyl-1H-imidazol-1-yl}ethyl 4-nitrobenzoate
CAS No.:13357-10-3
Molecular Formula:C₁₃H₁₂N₄O₆
Molecular Weight:320.261
Hs Code.:
DSSTox Substance ID:DTXSID201178991
ChEMBL ID:CHEMBL4074226
Mol file:13357-10-3.mol

Synonyms:CHEMBL4074226;2-{5-nitro-2-methyl-1H-imidazol-1-yl}ethyl 4-nitrobenzoate;13357-10-3;Oprea1_033847;Oprea1_769166;2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-nitrobenzoate;SUOFRVXYTWIPIL-UHFFFAOYSA-N;2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl 4-nitrobenzoate;DTXSID201178991;BDBM50233859;AKOS001019413;AG-690/11668835;EN300-18176818;SR-01000368913;SR-01000368913-1;Z56813162;1H-Imidazole-1-ethanol, 2-methyl-5-nitro-, 1-(4-nitrobenzoate)

Suppliers and Price of 2-{5-nitro-2-methyl-1H-imidazol-1-yl}ethyl 4-nitrobenzoate

Supply Marketing:

Business phase:: The product has achieved commercial mass production^*data from LookChem market partment

Manufacturers and distributors:

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Chemical Property of 2-{5-nitro-2-methyl-1H-imidazol-1-yl}ethyl 4-nitrobenzoate

Chemical Property:

Melting Point:166 °C
Boiling Point:576.6±40.0 °C(Predicted)
PKA:2.34±0.34(Predicted)
Density:1.49±0.1 g/cm3(Predicted)
XLogP3:1.8
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptor Count:7
Rotatable Bond Count:5
Exact Mass:320.07568412
Heavy Atom Count:23
Complexity:454

Purity/Quality:

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:

Useful:

Canonical SMILES:CC1=NC=C(N1CCOC(=O)C2=CC=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]

Technology Process of 2-{5-nitro-2-methyl-1H-imidazol-1-yl}ethyl 4-nitrobenzoate

There total 4 articles about 2-{5-nitro-2-methyl-1H-imidazol-1-yl}ethyl 4-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: 86.0%

: 443-48-1
metronidazole

: 62-23-7
4-nitro-benzoic acid

: 13357-10-3
2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl 4-nitrobenzoate

Guidance literature:: With dmap; dicyclohexyl-carbodiimide; In dichloromethane; at 0 - 20 ℃;
DOI:10.2174/157340612802084360

Reference yield:

: 10364-96-2
N-(4-nitrobenzoyl)imidazole

: 443-48-1
metronidazole

: 13357-10-3
2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl 4-nitrobenzoate

Guidance literature:: In tetrahydrofuran; at 20 ℃; for 24h;
DOI:10.1016/j.ejmech.2016.11.031

Reference yield:

: 62-23-7
4-nitro-benzoic acid

: 13357-10-3
2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl 4-nitrobenzoate

Guidance literature:: Multi-step reaction with 2 steps

1: tetrahydrofuran / 0.5 h / 20 °C

2: tetrahydrofuran / 24 h / 20 °C

In tetrahydrofuran;
DOI:10.1016/j.ejmech.2016.11.031