2,4-dimethyl-1H-pyrrole-3-carboxylic Acid

Base Information

• Chemical Name: 2,4-dimethyl-1H-pyrrole-3-carboxylic Acid
• CAS No.: 17106-13-7
• Molecular Formula: C7H9NO2
• Molecular Weight: 139.154
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID90388521
• Wikidata: Q82183546
• ChEMBL ID: CHEMBL4646068
• Mol file: 17106-13-7.mol

Synonyms:17106-13-7;2,4-DIMETHYLPYRROLE-3-CARBOXYLIC ACID;2,4-dimethyl-1H-pyrrole-3-carboxylic Acid;2,4-Dimethylpyrrole-3-carboxylicacid;1H-Pyrrole-3-carboxylic acid, 2,4-dimethyl-;CHEMBL4646068;SCHEMBL1082810;DTXSID90388521;XBPJVSRTTKVMEN-UHFFFAOYSA-N;BDBM50543170;MFCD09750426;AKOS006328575;CS-W007083;SB62260;AC-30618;AS-62652;A3770;FT-0648436;D77678;2,4-Dimethyl-1H-pyrrole-3-carboxylic acid, AldrichCPR

Chemical Property of 2,4-dimethyl-1H-pyrrole-3-carboxylic Acid

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Refractive Index: 1.575
• Boiling Point: 315.186 °C at 760 mmHg
• PKA: 6.19±0.50(Predicted)
• Flash Point: 144.419 °C
• PSA: 53.09000
• Density: 1.233 g/cm³
• LogP: 1.32970
• XLogP3: 1
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 139.063328530
• Heavy Atom Count: 10
• Complexity: 147

Purity/Quality:

97% ^*data from raw suppliers

2,4-Dimethylpyrrole-3-carboxylicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CNC(=C1C(=O)O)C

Technology Process of 2,4-dimethyl-1H-pyrrole-3-carboxylic Acid

There total 4 articles about 2,4-dimethyl-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: 100.0%

benzyl 2,4-dimethyl-1H-pyrrole-3-carboxylate (37059-10-2) → 2,4-dimethyl-1H-pyrrole-3-carboxylic acid (17106-13-7)

Guidance literature:

With palladium 10% on activated carbon; hydrogen; In ethanol; ethyl acetate; at 20 ℃; for 3h; Sealed tube;

Reference yield: 92.0%

2,4-dimethyl-1H-pyrrole-3-carboxylic acid ethyl ester (2199-51-1) → 2,4-dimethyl-1H-pyrrole-3-carboxylic acid (17106-13-7)

Guidance literature:

With water; potassium hydroxide; In methanol; Reflux;

DOI:10.1039/b917209b

Reference yield:

3,5-dimethyl-1H-pyrrole-2, 4-dicarboxylic acid 2-tert-butyl ester 4-benzyl ester (89909-48-8) → 2,4-dimethyl-1H-pyrrole-3-carboxylic acid (17106-13-7)

Guidance literature:

Multi-step reaction with 2 steps

1: hydrogenchloride / ethanol / 20 - 67 °C

2: hydrogen; palladium 10% on activated carbon / ethanol; ethyl acetate / 3 h / 20 °C / Sealed tube

With hydrogenchloride; palladium 10% on activated carbon; hydrogen; In ethanol; ethyl acetate;

upstream raw materials:

2,4-dimethyl-1H-pyrrole-3-carboxylic acid ethyl ester

ethyl acetoacetate

3,5-dimethyl-1H-pyrrole-2, 4-dicarboxylic acid 2-tert-butyl ester 4-benzyl ester

benzyl 2,4-dimethyl-1H-pyrrole-3-carboxylate

Downstream raw materials:

2,4-dimethyl-1H-pyrrole

benzyl 2,4-dimethyl-1H-pyrrole-3-carboxylate

5-((Z)-(5-fluoro-2-oxoindolin-3-ylidene)methyl)-2,4-dimethyl-1H-pyrrole-3-carboxylic acid

N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

Refernces

• 1、 -. "BORON-CONTAINING CYCLIC EMISSIVE COMPOUNDS AND COLOR CONVERSION FILM CONTAINING THE SAME". . . Retrieved 2020/10/21.
• 2、 Komatsu, Toru,Urano, Yasuteru,Fujikawa, Yuuta,Kobayashi, Tomonori,Kojima, Hirotatsu,Terai, Takuya,Hanaoka, Kenjiro,Nagano, Tetsuo. "Development of 2,6-carboxy-substituted boron dipyrromethene (BODIPY) as a novel scaffold of ratiometric fluorescent probes for live cell imaging". supporting information; experimental part. p. 7015 - 7017. Retrieved 2010/04/25.