Triethyl 5,5',5''-methanetriyltris(2,4-dimethyl-1h-pyrrole-3-carboxylate)

Base Information

• Chemical Name: Triethyl 5,5',5''-methanetriyltris(2,4-dimethyl-1h-pyrrole-3-carboxylate)
• CAS No.: 67087-19-8
• Molecular Formula: C28H37N3O6
• Molecular Weight: 511.61
• NSC Number: 81374
• DSSTox Substance ID: DTXSID70986120
• Nikkaji Number: J2.508.951K
• Wikidata: Q82973913
• Mol file: 67087-19-8.mol

Synonyms:67087-19-8;triethyl 5,5',5''-methanetriyltris(2,4-dimethyl-1h-pyrrole-3-carboxylate);NSC81374;DTXSID70986120;NSC-81374

Chemical Property of Triethyl 5,5',5''-methanetriyltris(2,4-dimethyl-1h-pyrrole-3-carboxylate)

Chemical Property:

• Boiling Point: 722.9oC at 760 mmHg
• Flash Point: 391oC
• PSA: 126.27000
• Density: 1.193g/cm3
• LogP: 5.23160
• XLogP3: 4.7
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 12
• Exact Mass: 511.26823591
• Heavy Atom Count: 37
• Complexity: 719

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C1=C(NC(=C1C)C(C2=C(C(=C(N2)C)C(=O)OCC)C)C3=C(C(=C(N3)C)C(=O)OCC)C)C

Technology Process of Triethyl 5,5',5''-methanetriyltris(2,4-dimethyl-1h-pyrrole-3-carboxylate)

There total 2 articles about Triethyl 5,5',5''-methanetriyltris(2,4-dimethyl-1h-pyrrole-3-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: 62.0%

2-tert-butyl 4-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (86770-31-2) + orthoformic acid triethyl ester (122-51-0) → tri(2,4-dimethyl-3-carbethoxypyrrolyl)methane (67087-19-8)

Guidance literature:

With trifluoroacetic acid; at 70 ℃;

DOI:10.1248/cpb.55.1439

Reference yield:

→ tri(2,4-dimethyl-3-carbethoxypyrrolyl)methane (67087-19-8)

Guidance literature:

3-Ethoxycarbonyl-2,4-dimethylpyrrol, Triethylorthoformat;

upstream raw materials:

2-tert-butyl 4-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

orthoformic acid triethyl ester

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