Ethyl 3,4-diethyl-1H-pyrrole-2-carboxylate

Base Information

• Chemical Name: Ethyl 3,4-diethyl-1H-pyrrole-2-carboxylate
• CAS No.: 97336-41-9
• Molecular Formula: C11H17 N O2
• Molecular Weight: 195.261
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID20376294
• Nikkaji Number: J626.990G
• Wikidata: Q72474315
• Mol file: 97336-41-9.mol

Synonyms:97336-41-9;3,4-Diethyl-1H-pyrrole-2-carboxylic acid ethyl ester;Ethyl 3,4-diethyl-1H-pyrrole-2-carboxylate;3,4-DIETHYL-2-CARBOETHOXY-1H-PYRROLE;ethyl 3,4-diethylpyrrole-2-carboxylate;SCHEMBL1650715;DTXSID20376294;MKUZPHYOCYYXJA-UHFFFAOYSA-N;AMY32163;XDA33641;MFCD03453113;AKOS006279772;AB15502;BS-33422;Ethyl3,4-diethyl-1H-pyrrole-2-carboxylate;CS-0213408;FT-0614268

Chemical Property of Ethyl 3,4-diethyl-1H-pyrrole-2-carboxylate

Chemical Property:

• Vapor Pressure: 0.000552mmHg at 25°C
• Refractive Index: 1.51
• Boiling Point: 311.8°Cat760mmHg
• Flash Point: 142.3°C
• PSA: 42.09000
• Density: 1.039g/cm³
• LogP: 2.31620
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 195.125928785
• Heavy Atom Count: 14
• Complexity: 194

Purity/Quality:

98%min ^*data from raw suppliers

3,4-Diethyl-2-carboethoxy-1H-pyrrole ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC1=CNC(=C1CC)C(=O)OCC

Technology Process of Ethyl 3,4-diethyl-1H-pyrrole-2-carboxylate

There total 10 articles about Ethyl 3,4-diethyl-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: 100.0%

4-acetoxy-3-nitrohexane (3750-83-2) + Ethyl isocyanoacetate (2999-46-4) → ethyl 3,4-diethyl-1H-pyrrole-2-carboxylate (97336-41-9)

Guidance literature:

With P(MeNCH₂CH₂)3N; In tetrahydrofuran; isopropyl alcohol; at -20 - -15 ℃; for 2h;

DOI:10.1021/jo00104a041

Reference yield: 94.0%

dry-THF + 4-acetoxy-3-nitrohexane (3750-83-2) + Ethyl isocyanoacetate (2999-46-4) → ethyl 3,4-diethyl-1H-pyrrole-2-carboxylate (97336-41-9)

Guidance literature:

With hydrogenchloride; 1,8-diazabicyclo[5.4.0]undec-7-ene; In nitrogen;

Reference yield: 86.0%

2-ethyl-1-nitro-2-butene (4812-22-0) + Ethyl isocyanoacetate (2999-46-4) → ethyl 3,4-diethyl-1H-pyrrole-2-carboxylate (97336-41-9)

Guidance literature:

1,8-diazabicyclo[5.4.0]undec-7-ene; In tetrahydrofuran; for 10h; Ambient temperature;

DOI:10.1246/cl.1988.1511

upstream raw materials:

2-ethyl-1-nitro-2-butene

Ethyl isocyanoacetate

4-acetoxy-3-nitrohexane

ethyl 3,4-diethyl-5-iodo-1H-pyrrole-2-carboxylate

Downstream raw materials:

2,3,7,8,12,13,17,18-octaethyl-porphyrin

1-methyl>-3,5-di-t-butylbenzene

3,4-diethyl-2-methyl-1H-pyrrole

α-(Hydroxymethyl)-3,4-diethylpyrrole