methyl 4-acetyl-1H-pyrrole-2-carboxylate

Base Information

• Chemical Name: methyl 4-acetyl-1H-pyrrole-2-carboxylate
• CAS No.: 40611-82-3
• Molecular Formula: C8H9 N O3
• Molecular Weight: 167.164
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID80377641
• Wikidata: Q82166932
• Mol file: 40611-82-3.mol

Synonyms:methyl 4-acetyl-1H-pyrrole-2-carboxylate;40611-82-3;SCHEMBL4544324;DTXSID80377641;MFCD02571735;AKOS005069619;SB62550;CS-0215066;FT-0680026;EN300-218347;A873277;11R-0827;J-522284;Z113827772

Chemical Property of methyl 4-acetyl-1H-pyrrole-2-carboxylate

Chemical Property:

• Vapor Pressure: 8.88E-05mmHg at 25°C
• Melting Point: 118-120°C
• Boiling Point: 340°Cat760mmHg
• Flash Point: 159.4°C
• PSA: 59.16000
• Density: 1.218g/cm³
• LogP: 1.00390
• XLogP3: 0.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 167.058243149
• Heavy Atom Count: 12
• Complexity: 203

Purity/Quality:

97% ^*data from raw suppliers

methyl4-acetyl-1H-pyrrole-2-carboxylate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)C1=CNC(=C1)C(=O)OC

Technology Process of methyl 4-acetyl-1H-pyrrole-2-carboxylate

There total 3 articles about methyl 4-acetyl-1H-pyrrole-2-carboxylate 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: 82.0%

methyl Pyrrole-2-carboxylate (1193-62-0) + acetyl chloride (75-36-5) → methyl 4-acetyl-1H-pyrrole-2-carboxylate (40611-82-3)

Guidance literature:

With aluminum (III) chloride; In 1,2-dichloro-ethane; at 20 ℃; for 4h; Inert atmosphere;

DOI:10.1021/acs.jmedchem.7b01440

Reference yield: 45.0%

methyl Pyrrole-2-carboxylate (1193-62-0) + acetic anhydride (108-24-7) → methyl 5-acetyl-1H-pyrrole-2-carboxylate (167167-28-4) + methyl 4-acetyl-1H-pyrrole-2-carboxylate (40611-82-3)

Guidance literature:

With boron trifluoride diethyl etherate; In 1,2-dichloro-ethane; at 0 - 20 ℃; for 2.5h;

DOI:10.1248/cpb.46.559

Reference yield:

→ methyl 4-acetyl-1H-pyrrole-2-carboxylate (40611-82-3)

Guidance literature:

DOI:10.1016/S0040-4039(01)86333-4 DOI:10.1139/v67-153

upstream raw materials:

methyl Pyrrole-2-carboxylate

acetic anhydride

acetyl chloride

Downstream raw materials:

methyl Pyrrole-2-carboxylate

methyl 1,4,5,6-tetrahydro-6-<5-(methoxycarbonyl)-1H-pyrrol-3-yl>-4,4,6-trimethylcyclopentapyrrole-2-carboxylate

1H-Pyrrole-2,4-dicarboxylic acid 2-methyl ester 4-[2-(toluene-4-sulfonyloxy)-ethyl] ester

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