Methyl 3-(1H-pyrrol-1-yl)benzeneacetate

Base Information

• Chemical Name: Methyl 3-(1H-pyrrol-1-yl)benzeneacetate
• CAS No.: 112575-85-6
• Molecular Formula: C13H13NO2
• Molecular Weight: 215.24800
• DSSTox Substance ID: DTXSID101281523
• Mol file: 112575-85-6.mol

Synonyms:Methyl 3-(1H-pyrrol-1-yl)benzeneacetate;SCHEMBL9743046;DTXSID101281523;112575-85-6

Chemical Property of Methyl 3-(1H-pyrrol-1-yl)benzeneacetate

Chemical Property:

• PSA: 31.23000
• LogP: 2.19280
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 215.094628657
• Heavy Atom Count: 16
• Complexity: 236

Purity/Quality:

METHYL-3-PYRROL-1-YLPHENYL ACETATE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: COC(=O)CC1=CC(=CC=C1)N2C=CC=C2

Technology Process of Methyl 3-(1H-pyrrol-1-yl)benzeneacetate

There total 6 articles about Methyl 3-(1H-pyrrol-1-yl)benzeneacetate 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: 81.0%

methanol (67-56-1) + 3-pyrrol-1-ylphenylacetic acid (112575-87-8) → methyl 3-pyrrol-1-ylphenylacetate (112575-85-6)

Guidance literature:

With sulfuric acid; for 12h; Heating;

DOI:10.1021/jm00399a021

Reference yield:

Methyl 3-aminobenzoate (4518-10-9) → methyl 3-pyrrol-1-ylphenylacetate (112575-85-6)

Guidance literature:

Multi-step reaction with 6 steps

1: 65 percent / glacial acetic acid / 0.5 h / Heating

2: 73 percent / lithium aluminum hydride / diethyl ether / 3 h / Heating

3: 95 percent / phosphorus tribromide / diethyl ether / 4 h / Heating

4: 65 percent / aq. ethanol / 3 h / Heating

5: 71 percent / potassium hydroxide, ethylene glycol / 6 h / 160 °C

6: 81 percent / conc. sulfuric acid / 12 h / Heating

With potassium hydroxide; lithium aluminium tetrahydride; sulfuric acid; phosphorus tribromide; ethylene glycol; acetic acid; In diethyl ether; ethanol;

DOI:10.1021/jm00399a021

Reference yield:

(3-(1H-pyrrol-1-yl)phenyl)methanol (83140-94-7) → methyl 3-pyrrol-1-ylphenylacetate (112575-85-6)

Guidance literature:

Multi-step reaction with 4 steps

1: 95 percent / phosphorus tribromide / diethyl ether / 4 h / Heating

2: 65 percent / aq. ethanol / 3 h / Heating

3: 71 percent / potassium hydroxide, ethylene glycol / 6 h / 160 °C

4: 81 percent / conc. sulfuric acid / 12 h / Heating

With potassium hydroxide; sulfuric acid; phosphorus tribromide; ethylene glycol; In diethyl ether; ethanol;

DOI:10.1021/jm00399a021

upstream raw materials:

methanol

3-pyrrol-1-ylphenylacetic acid

Methyl 3-aminobenzoate

1-[3-(bromomethyl)phenyl]-1H-pyrrole

Downstream raw materials:

(3-Pyrrol-1-yl-phenyl)-acetic acid hydrazide