methyl 6-nitro-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylate

Base Information

• Chemical Name: methyl 6-nitro-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylate
• CAS No.: 205259-23-0
• Molecular Formula: C9H7N3O5
• Molecular Weight: 237.16898
• Hs Code.: 2933990090
• European Community (EC) Number: 696-599-7
• DSSTox Substance ID: DTXSID30707313
• Wikidata: Q82641054
• Mol file: 205259-23-0.mol

Synonyms:205259-23-0;methyl 6-nitro-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylate;methyl 6-nitro-2-oxo-1,3-dihydrobenzimidazole-5-carboxylate;SCHEMBL2917676;DTXSID30707313;AKOS015996899;LG-0724;Methyl 6-nitro-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxylate;Methyl6-nitro-2-oxo-2,3-dihydro-1H-benzo[d]imidazole-5-carboxylate

Chemical Property of methyl 6-nitro-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylate

Chemical Property:

• Boiling Point: 277.6±33.0 °C(Predicted)
• PKA: 10.14±0.30(Predicted)
• PSA: 120.77000
• Density: 1.512±0.06 g/cm3(Predicted)
• LogP: 1.07420
• XLogP3: 0.2
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 237.03857033
• Heavy Atom Count: 17
• Complexity: 366

Purity/Quality:

Methyl 6-nitro-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylate >95% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: COC(=O)C1=CC2=C(C=C1[N+](=O)[O-])NC(=O)N2

Technology Process of methyl 6-nitro-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylate

There total 2 articles about methyl 6-nitro-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylate 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: 80.0%

1,3-dihydro-2-oxo-2H-benzimidazole-5-carboxylic acid methyl ester (106429-57-6) → 1,3-dihydro-6-nitro-2-oxo-2H-benzimidazole-5-carboxylic acid methyl ester (205259-23-0)

Guidance literature:

With nitric acid; acetic anhydride; at 0 ℃; for 3.5h;

DOI:10.1021/jm020505v

Reference yield:

→ 1,3-dihydro-2-oxo-2H-benzimidazole-5-carboxylic acid methyl ester (106429-57-6) + 1,3-dihydro-6-nitro-2-oxo-2H-benzimidazole-5-carboxylic acid methyl ester (205259-23-0)

Guidance literature:

Reference yield:

1,3-dihydro-6-nitro-2-oxo-2H-benzimidazole-5-carboxylic acid methyl ester (205259-23-0) → 4-(1,3-Dibutyl-1,3-dihydro-2-oxo-2H-imidazo[4,5-g]quinazolin-8-yl)-N-(4-phenoxyphenyl)-1-piperazinecarboxamide

Guidance literature:

Multi-step reaction with 6 steps

1.1: NaH / dimethylformamide / 0.25 h / cooling

1.2: dimethylformamide / 1.5 h / 20 °C

2.1: H₂ / Pd/C / ethanol; H₂O / 5.5 h / 20 °C

3.1: 2 h / 190 °C

4.1: POCl₃ / Heating

5.1: propan-2-ol / 4 h / Heating

With hydrogen; sodium hydride; trichlorophosphate; palladium on activated charcoal; In ethanol; water; N,N-dimethyl-formamide; isopropyl alcohol;

DOI:10.1021/jm020505v

upstream raw materials:

1,3-dihydro-2-oxo-2H-benzimidazole-5-carboxylic acid methyl ester

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