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

Base Information

• Chemical Name: 1-methyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid
• CAS No.: 19950-97-1
• Molecular Formula: C₉H₈N₂O₃
• Molecular Weight: 192.174
• Hs Code.: 2933990090
• European Community (EC) Number: 852-024-3
• DSSTox Substance ID: DTXSID10560140
• Wikidata: Q82443136
• Mol file: 19950-97-1.mol

Synonyms:19950-97-1;1-methyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid;1-Methyl-2-oxo-2,3-dihydro-1H-benzo[d]imidazole-5-carboxylic acid;1-methyl-2-oxo-3H-benzimidazole-5-carboxylic acid;1H-Benzimidazole-5-carboxylic acid, 2,3-dihydro-1-methyl-2-oxo-;1H-Benzimidazole-5-carboxylicacid,2,3-dihydro-1-methyl-2-oxo-(9CI);SCHEMBL1144927;DTXSID10560140;NXLLJAFDWSUDJZ-UHFFFAOYSA-N;MFCD11131632;AKOS000210918;HE-0735;CS-0151146;EN300-55034;D83158;J-504915;Z327223546;1-Methyl-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxylic acid;1-Methyl-2-oxo-2,3-dihydro-1H-benzo[d]imidazole-5-carboxylicacid;1-methyl-2-oxo-2,3-dihydro-1H-benzoimidazole-5-carboxylic acid

Chemical Property of 1-methyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid

Chemical Property:

• Melting Point: 300 °C
• PKA: 4.57±0.20(Predicted)
• PSA: 75.09000
• Density: 1.427±0.06 g/cm3(Predicted)
• LogP: 0.56480
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 0.3
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 192.05349212
• Heavy Atom Count: 14
• Complexity: 279

Purity/Quality:

97% ^*data from raw suppliers

1-methyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1C2=C(C=C(C=C2)C(=O)O)NC1=O

Technology Process of 1-methyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid

There total 4 articles about 1-methyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid 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: 73.0%

3-amino-4-(methylamino)benzoic acid hydrochloride + urea (57-13-6) → 1-methyl-2-oxobenzimidazolyl-5-carboxylic acid (19950-97-1)

Guidance literature:

at 180 - 190 ℃; for 0.666667h;

DOI:10.1007/BF00766386

Reference yield: 62.0%

1-methyl-2-(methylsulfanyl)-1H-benzimidazole-5-carboxylic acid (125708-15-8) → 1-methyl-2-oxobenzimidazolyl-5-carboxylic acid (19950-97-1)

Guidance literature:

With chromium(VI) oxide; acetic acid;

DOI:10.1007/BF00766386

Reference yield:

1-methyl-2-thiobenzimidazolyl-5-carboxylic acid (100440-61-7) → 1-methyl-2-oxobenzimidazolyl-5-carboxylic acid (19950-97-1)

Guidance literature:

Multi-step reaction with 2 steps

1: 61 percent / 25percent KOH / ethanol / 0.5 h / Heating

2: 62 percent / CrO₃, 80percent acetic acid

With chromium(VI) oxide; potassium hydroxide; acetic acid; In ethanol;

DOI:10.1007/BF00766386

upstream raw materials:

1-methyl-2-(methylsulfanyl)-1H-benzimidazole-5-carboxylic acid

urea

1-methyl-2-thiobenzimidazolyl-5-carboxylic acid