1-[2-(2-Methyl-5-nitro-1H-imidazol-1-yl)ethyl] 1,2-benzenedicarboxylate

Base Information

• Chemical Name: 1-[2-(2-Methyl-5-nitro-1H-imidazol-1-yl)ethyl] 1,2-benzenedicarboxylate
• CAS No.: 126613-32-9
• Molecular Formula: C14H13N3O6
• Molecular Weight: 319.274
• DSSTox Substance ID: DTXSID201152939
• Mol file: 126613-32-9.mol

Synonyms:SCHEMBL14185057;DTXSID201152939;AKOS002279299;1-[2-(2-Methyl-5-nitro-1H-imidazol-1-yl)ethyl] 1,2-benzenedicarboxylate;126613-32-9

Chemical Property of 1-[2-(2-Methyl-5-nitro-1H-imidazol-1-yl)ethyl] 1,2-benzenedicarboxylate

Chemical Property:

• XLogP3: 1.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 319.08043514
• Heavy Atom Count: 23
• Complexity: 466

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC1=NC=C(N1CCOC(=O)C2=CC=CC=C2C(=O)O)[N+](=O)[O-]

Technology Process of 1-[2-(2-Methyl-5-nitro-1H-imidazol-1-yl)ethyl] 1,2-benzenedicarboxylate

There total 4 articles about 1-[2-(2-Methyl-5-nitro-1H-imidazol-1-yl)ethyl] 1,2-benzenedicarboxylate 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: 90.0%

phthalic anhydride (85-44-9) + metronidazole (443-48-1) → 1,2-benzenedicarboxylic acid, mono[2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl]ester (126613-32-9)

Guidance literature:

With dmap; In acetonitrile; Ambient temperature;

DOI:10.1016/S0223-5234(98)80026-3

Reference yield:

phthalic acid bis-[2-(2-methyl-5-nitro-imidazol-1-yl)-ethyl] ester (206362-19-8) → benzene-1,2-dicarboxylic acid (88-99-3,73607-73-5) + metronidazole (443-48-1) + 1,2-benzenedicarboxylic acid, mono[2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl]ester (126613-32-9)

Guidance literature:

With phosphate buffer pH 7.4; In methanol; water; at 37 ℃; Rate constant; var. pH, also in human plasma, Wistar rat liver homogenate;

DOI:10.1016/S0223-5234(98)80026-3

Reference yield:

1-(5-chloro-7-iodoquinolin-8-yl)-4-<2-(2-methyl-5-nitro-1H-imidazolyl)ethyl>phthalate (220819-25-0) → 5-chloro-7-iodoquinolin-8-ol (130-26-7,22112-03-4) + benzene-1,2-dicarboxylic acid (88-99-3,73607-73-5) + metronidazole (443-48-1) + 1,2-benzenedicarboxylic acid, mono[2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl]ester (126613-32-9)

Guidance literature:

With phosphate buffer; potassium chloride; In methanol; at 37 ℃; Rate constant; var. pH; also with human plasma and rat liver homogenate;

upstream raw materials:

phthalic anhydride

metronidazole

phthalic acid bis-[2-(2-methyl-5-nitro-imidazol-1-yl)-ethyl] ester

1-(5-chloro-7-iodoquinolin-8-yl)-4-<2-(2-methyl-5-nitro-1H-imidazolyl)ethyl>phthalate

Downstream raw materials:

phthalic acid bis-[2-(2-methyl-5-nitro-imidazol-1-yl)-ethyl] ester

1-(5-chloro-7-iodoquinolin-8-yl)-4-<2-(2-methyl-5-nitro-1H-imidazolyl)ethyl>phthalate

1-(5,7-diiodoquinolin-8-yl)-4-<2-(2-methyl-5-nitro-1H-imidazolyl)ethyl>phthalate