5-acetyl-1H-pyrrole-2-carboxylic Acid

Base Information

• Chemical Name: 5-acetyl-1H-pyrrole-2-carboxylic Acid
• CAS No.: 635313-65-4
• Molecular Formula: C7H7NO3
• Molecular Weight: 153.13538
• DSSTox Substance ID: DTXSID40455691
• Wikidata: Q82277800
• Mol file: 635313-65-4.mol

Synonyms:5-acetyl-1H-pyrrole-2-carboxylic Acid;635313-65-4;SCHEMBL17195442;DTXSID40455691;MFCD09263823;5-acetyl-1H-pyrrole-2-carboxylicAcid;AKOS006330686;SB63455;FT-0731740;D86032;EN300-218346;Z1198219139

Chemical Property of 5-acetyl-1H-pyrrole-2-carboxylic Acid

Chemical Property:

• PSA: 70.16000
• LogP: 0.91550
• XLogP3: 0.6
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 153.042593085
• Heavy Atom Count: 11
• Complexity: 190

Purity/Quality:

99%, ^*data from raw suppliers

5-acetyl-1H-pyrrole-2-carboxylicacid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)C1=CC=C(N1)C(=O)O

Technology Process of 5-acetyl-1H-pyrrole-2-carboxylic Acid

There total 4 articles about 5-acetyl-1H-pyrrole-2-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: 93.0%

ethyl 5-acetyl-1H-pyrrole-2-carboxylate (119647-70-0) → 5-acetyl-1H-pyrrole-2-carboxylic acid (635313-65-4)

Guidance literature:

With potassium hydroxide; In tetrahydrofuran; at 40 - 50 ℃; for 2h;

DOI:10.1039/b302411c

Reference yield:

methyl 5-acetyl-1H-pyrrole-2-carboxylate (167167-28-4) → 5-acetyl-1H-pyrrole-2-carboxylic acid (635313-65-4)

Guidance literature:

With potassium hydroxide;

Reference yield:

ethyl 1H-pyrrole-2-carboxylate (2199-43-1) → 5-acetyl-1H-pyrrole-2-carboxylic acid (635313-65-4)

Guidance literature:

Multi-step reaction with 2 steps

1: 37 percent / ZnCl₂ / 1,2-dichloro-ethane / 1 h / 50 °C

2: 93 percent / aq. KOH / tetrahydrofuran / 2 h / 40 - 50 °C

With potassium hydroxide; zinc(II) chloride; In tetrahydrofuran; 1,2-dichloro-ethane;

DOI:10.1039/b302411c

upstream raw materials:

methyl 5-acetyl-1H-pyrrole-2-carboxylate

ethyl 5-acetyl-1H-pyrrole-2-carboxylate

ethyl 1H-pyrrole-2-carboxylate

methyl Pyrrole-2-carboxylate

Downstream raw materials:

N-[5-acetyl-1H-pyrrole-2-carbonyl]-L-phenylalanine methyl ester

C₂₉H₃₀N₆O₄

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