2-(1-Methyl-1H-pyrrole-2-carbonyl)benzoic acid

Base Information

• Chemical Name: 2-(1-Methyl-1H-pyrrole-2-carbonyl)benzoic acid
• CAS No.: 67697-52-3
• Molecular Formula: C13H11NO3
• Molecular Weight: 229.235
• DSSTox Substance ID: DTXSID90500645
• Wikidata: Q82352419

Synonyms:67697-52-3;2-(1-Methyl-1H-pyrrole-2-carbonyl)benzoic acid;SCHEMBL11245998;WGHDQZGQBSSVLK-UHFFFAOYSA-;DTXSID90500645;InChI=1/C13H11NO3/c1-14-8-4-7-11(14)12(15)9-5-2-3-6-10(9)13(16)17/h2-8H,1H3,(H,16,17)

Chemical Property of 2-(1-Methyl-1H-pyrrole-2-carbonyl)benzoic acid

Chemical Property:

• XLogP3: 1.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 229.07389321
• Heavy Atom Count: 17
• Complexity: 316

Purity/Quality:

85.0-99.8% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1C=CC=C1C(=O)C2=CC=CC=C2C(=O)O

Technology Process of 2-(1-Methyl-1H-pyrrole-2-carbonyl)benzoic acid

There total 2 articles about 2-(1-Methyl-1H-pyrrole-2-carbonyl)benzoic 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:

2-bromobenzoic-acid (88-65-3) → 2-(1-methyl-pyrrole-2-carbonyl)-benzoic acid (67697-52-3)

Guidance literature:

2-bromobenzoic-acid; With n-butyllithium; In tetrahydrofuran; at -78 ℃; for 0.5h;

N-methyl-2-pyrrole carboxylic ester; In tetrahydrofuran; at -78 ℃;

DOI:10.5012/bkcs.2012.33.7.2389

Reference yield:

→ 2-(1-methyl-pyrrole-2-carbonyl)-benzoic acid (67697-52-3)

Guidance literature:

Ketosaeure I, Me2SO4;

DOI:10.1007/BF00473555

Reference yield:

N,N,N',N'-tetramethyl-m-phenylenediamine (22440-93-3) + 2-(1-methyl-pyrrole-2-carbonyl)-benzoic acid (67697-52-3) → 3-(2,4-bis-dimethylamino-phenyl)-3-(1-methyl-pyrrol-2-yl)-3H-isobenzofuran-1-one (68470-05-3)

Guidance literature:

With acetic anhydride;

upstream raw materials:

2-bromobenzoic-acid

Downstream raw materials:

3-(2,4-bis-dimethylamino-phenyl)-3-(1-methyl-pyrrol-2-yl)-3H-isobenzofuran-1-one

C₂₉H₃₃N₅O₂

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