2,5-dimethyl-1-(4-methylphenyl)-1H-pyrrole-3-carboxylic acid

Base Information

• Chemical Name: 2,5-dimethyl-1-(4-methylphenyl)-1H-pyrrole-3-carboxylic acid
• CAS No.: 3807-57-6
• Molecular Formula: C14H15 N O2
• Molecular Weight: 229.279
• ChEMBL ID: CHEMBL2113928
• Mol file: 3807-57-6.mol

Synonyms:3807-57-6;2,5-dimethyl-1-(4-methylphenyl)-1H-pyrrole-3-carboxylic acid;2,5-Dimethyl-1-p-tolyl-1H-pyrrole-3-carboxylic acid;OSM-S-13;2,5-dimethyl-1-(p-tolyl)-1H-pyrrole-3-carboxylic acid;2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylic acid;CHEMBL2113928;1H-Pyrrole-3-carboxylicacid, 2,5-dimethyl-1-(4-methylphenyl)-;MFCD03848154;Enamine_005117;SCHEMBL20604296;2,5-DIMETHYL-1-P-TOLYL-1H-PYRROLE-3-CARBOXYLICACID;HMS1408I13;BBL010966;BDBM50543181;STK802082;AKOS000263453;IDI1_007704;VS-02775;EU-0050463;EN300-04097;SR-01000114356;SR-01000114356-1;Z56886402

Chemical Property of 2,5-dimethyl-1-(4-methylphenyl)-1H-pyrrole-3-carboxylic acid

Chemical Property:

• Vapor Pressure: 3.95E-07mmHg at 25°C
• Boiling Point: 400.4°Cat760mmHg
• Flash Point: 196°C
• PSA: 42.23000
• Density: 1.12g/cm³
• LogP: 3.10070
• XLogP3: 3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 229.110278721
• Heavy Atom Count: 17
• Complexity: 284

Purity/Quality:

97% ^*data from raw suppliers

2,5-Dimethyl-1-(4-methylphenyl)-1H-pyrrole-3-carboxylicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC=C(C=C1)N2C(=CC(=C2C)C(=O)O)C

Technology Process of 2,5-dimethyl-1-(4-methylphenyl)-1H-pyrrole-3-carboxylic acid

There total 5 articles about 2,5-dimethyl-1-(4-methylphenyl)-1H-pyrrole-3-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: 70.0%

ethyl 2,5-dimethyl-1-(p-tolyl)-1H-pyrrole-3-carboxylate → 2,5-dimethyl-1-(4-methylphenyl)-1H-pyrrole-3-carboxylic acid (3807-57-6)

Guidance literature:

With potassium hydroxide; In methanol; Reflux;

Reference yield:

p-toluidine (106-49-0,12221-03-3) → 2,5-dimethyl-1-(4-methylphenyl)-1H-pyrrole-3-carboxylic acid (3807-57-6)

Guidance literature:

Multi-step reaction with 2 steps

2: aqueous-alcoholic KOH-solution

With potassium hydroxide;

Reference yield:

ethyl 2-acetylpent-4-ynoate (36600-70-1,123325-96-2) → 2,5-dimethyl-1-(4-methylphenyl)-1H-pyrrole-3-carboxylic acid (3807-57-6)

Guidance literature:

Multi-step reaction with 2 steps

1: iron(III) chloride / toluene / 80 °C

2: potassium hydroxide / methanol / Reflux

With iron(III) chloride; potassium hydroxide; In methanol; toluene;

upstream raw materials:

p-toluidine

ethyl 2-acetylpent-4-ynoate

ethyl 2-acetyl-4-oxopentanoate

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