methyl 3-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)benzoate

Base Information

• Chemical Name: methyl 3-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)benzoate
• CAS No.: 428473-45-4
• Molecular Formula: C₁₅H₁₅NO₃
• Molecular Weight: 257.289
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID80358258
• Wikidata: Q82138710
• ChEMBL ID: CHEMBL1303132
• Mol file: 428473-45-4.mol

Synonyms:428473-45-4;methyl 3-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)benzoate;AKOS BB-3571;methyl 3-(3-formyl-2,5-dimethylpyrrol-1-yl)benzoate;Methyl3-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)benzoate;3-(3-Formyl-2,5-dimethyl-1H-pyrrol-1-yl)benzoic acid methyl ester;MLS000680988;CHEMBL1303132;DTXSID80358258;HMS2584B22;MFCD02604825;STK201252;AKOS000113726;SB63001;BS-37529;SMR000269257;BB 0217733;CS-0327359;EN300-23220142;SR-01000235191;SR-01000235191-1;Z57349042;3-(3-FORMYL-2,5-DIMETHYL-1H-PYRROL-1-YL)-BENZOIC ACID METHYL ESTER

Chemical Property of methyl 3-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)benzoate

Chemical Property:

• Vapor Pressure: 2.58E-07mmHg at 25°C
• Boiling Point: 421.6°C at 760 mmHg
• PKA: -5.85±0.70(Predicted)
• Flash Point: 208.8°C
• PSA: 48.30000
• Density: 1.13g/cm³
• LogP: 2.69320
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 257.10519334
• Heavy Atom Count: 19
• Complexity: 344

Purity/Quality:

98% ^*data from raw suppliers

Methyl3-(3-Formyl-2,5-dimethyl-1H-pyrrol-1-yl)benzoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=C(N1C2=CC=CC(=C2)C(=O)OC)C)C=O

Technology Process of methyl 3-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)benzoate

There total 3 articles about methyl 3-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)benzoate 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: 73.0%

methyl 3-(2, 5-dimethyl-1H-pyrrol-1-yl)benzoate (26165-64-0) + N,N-dimethyl-formamide (68-12-2,33513-42-7) → C15H15NO3 (428473-45-4)

Guidance literature:

With trichlorophosphate; In toluene; at 70 ℃; for 4h; Cooling with ice;

DOI:10.1016/j.bmc.2016.03.014

Reference yield:

Methyl 3-aminobenzoate (4518-10-9) → C15H15NO3 (428473-45-4)

Guidance literature:

Multi-step reaction with 2 steps

1: toluene-4-sulfonic acid / toluene / 3 h / Reflux

2: trichlorophosphate / toluene / 4 h / 70 °C / Cooling with ice

With toluene-4-sulfonic acid; trichlorophosphate; In toluene; 1: |Paal-Knorr Pyrrole Synthesis / 2: |Vilsmeier-Haack Formylation;

DOI:10.1016/j.bmc.2016.03.014

Reference yield:

2,5-hexanedione (110-13-4) → C15H15NO3 (428473-45-4)

Guidance literature:

Multi-step reaction with 2 steps

1: toluene-4-sulfonic acid / toluene / 3 h / Reflux

2: trichlorophosphate / toluene / 4 h / 70 °C / Cooling with ice

With toluene-4-sulfonic acid; trichlorophosphate; In toluene; 1: |Paal-Knorr Pyrrole Synthesis / 2: |Vilsmeier-Haack Formylation;

DOI:10.1016/j.bmc.2016.03.014

upstream raw materials:

methyl 3-(2, 5-dimethyl-1H-pyrrol-1-yl)benzoate

N,N-dimethyl-formamide

Methyl 3-aminobenzoate

2,5-hexanedione

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