methyl 4-(2,5-dimethyl-1H-pyrrol-1-yl)benzoate

Base Information

• Chemical Name: methyl 4-(2,5-dimethyl-1H-pyrrol-1-yl)benzoate
• CAS No.: 26165-66-2
• Molecular Formula: C14H15NO2
• Molecular Weight: 229.279
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID10353337
• Wikidata: Q82130861
• Mol file: 26165-66-2.mol

Synonyms:26165-66-2;methyl 4-(2,5-dimethyl-1H-pyrrol-1-yl)benzoate;methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate;ASISCHEM N62064;benzoic acid, 4-(2,5-dimethyl-1H-pyrrol-1-yl)-, methyl ester;Enamine_004610;Methyl4-(2,5-dimethyl-1H-pyrrol-1-yl)benzoate;4-(2,5-Dimethyl-pyrrol-1-yl)-benzoic acid methyl ester;4-(2,5-Dimethyl-pyrrol-1-yl)-benzoic acidmethyl ester;SCHEMBL15714711;DTXSID10353337;HMS1407B12;BBA16566;MFCD01125267;STK196768;AKOS000285586;SB62322;AS-71018;BB 0217868;CS-0061295;EU-0041268;VU0093165-2;W17521;1-[p-methoxycarbonylphenyl]-2,5-dimethylpyrrole;AB00102095-01;AG-690/11741379;SR-01000459901;SR-01000459901-1;BRD-K75896626-001-01-8;Z18106029;Benzoic acid, p-(2,5-dimethylpyrrol-1-yl)-, methyl ester

Chemical Property of methyl 4-(2,5-dimethyl-1H-pyrrol-1-yl)benzoate

Chemical Property:

• Vapor Pressure: 3.9E-05mmHg at 25°C
• Boiling Point: 352.2°C at 760 mmHg
• Flash Point: 166.8°C
• PSA: 31.23000
• Density: 1.07g/cm³
• LogP: 2.88070
• XLogP3: 3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 229.110278721
• Heavy Atom Count: 17
• Complexity: 261

Purity/Quality:

99% ^*data from raw suppliers

Methyl4-(2,5-dimethylpyrrol-1-yl)benzoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC=C(N1C2=CC=C(C=C2)C(=O)OC)C

Technology Process of methyl 4-(2,5-dimethyl-1H-pyrrol-1-yl)benzoate

There total 4 articles about methyl 4-(2,5-dimethyl-1H-pyrrol-1-yl)benzoate 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: 98.0%

2,5-hexanedione (110-13-4) + 4-methoxycarbonyl aniline (619-45-4) → methyl 4-(2,5-dimethyl-1H-pyrrol-1-yl)benzoate (26165-66-2)

Guidance literature:

With MIL-53(Al); In neat (no solvent); at 80 ℃; for 0.25h; Sonication;

DOI:10.1039/c9ra01071h

Reference yield: 76.0%

5-Hexen-2-one (109-49-9) + 4-methoxycarbonyl aniline (619-45-4) → methyl 4-(2,5-dimethyl-1H-pyrrol-1-yl)benzoate (26165-66-2)

Guidance literature:

With palladium(II) trifluoroacetate; oxygen; In toluene; at 100 ℃;

DOI:10.1016/j.tetlet.2016.10.029

Reference yield: 41.0%

→ methyl 4-(2,5-dimethyl-1H-pyrrol-1-yl)benzoate (26165-66-2)

Guidance literature:

With Hf/SBA-15⁽²⁰⁾; at 150 ℃; for 6h; Inert atmosphere;

upstream raw materials:

acetylacetone

4-methoxycarbonyl aniline

2,5-hexanedione

5-Hexen-2-one

Downstream raw materials:

4-(2,5-dimethyl-1H-pyrrol-1-yl)benzoic acid hydrazide

4-methoxycarbonyl aniline