Ethanone, 1-[1-(phenylmethyl)-1H-pyrrol-2-yl]-

Base Information

• Chemical Name: Ethanone, 1-[1-(phenylmethyl)-1H-pyrrol-2-yl]-
• CAS No.: 100713-02-8
• Molecular Formula: C13H13NO
• Molecular Weight: 199.252
• European Community (EC) Number: 842-065-5
• DSSTox Substance ID: DTXSID80449635
• Nikkaji Number: J282.630E
• Wikidata: Q82269159
• Mol file: 100713-02-8.mol

Synonyms:100713-02-8;Ethanone, 1-[1-(phenylmethyl)-1H-pyrrol-2-yl]-;1-(1-benzylpyrrol-2-yl)ethanone;1-(1-Benzyl-1H-pyrrol-2-yl)ethanone;1-(1-Benzyl-1h-pyrrol-2-yl)ethan-1-one;SCHEMBL5252962;1-Benzyl-2-acetyl-1H-pyrrole;DTXSID80449635;AKOS017657485;CS-0258399;EN300-6999764

Chemical Property of Ethanone, 1-[1-(phenylmethyl)-1H-pyrrol-2-yl]-

Chemical Property:

• XLogP3: 2.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 199.099714038
• Heavy Atom Count: 15
• Complexity: 221

Purity/Quality:

95% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)C1=CC=CN1CC2=CC=CC=C2

Technology Process of Ethanone, 1-[1-(phenylmethyl)-1H-pyrrol-2-yl]-

There total 10 articles about Ethanone, 1-[1-(phenylmethyl)-1H-pyrrol-2-yl]- 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: 92.0%

2-Acetylpyrrole (1072-83-9) + benzyl bromide (100-39-0) → 1-(1-benzyl-1H-pyrrol-2-yl)ethan-1-one (100713-02-8)

Guidance literature:

2-Acetylpyrrole; With potassium hydroxide; In dimethyl sulfoxide; at 20 ℃; for 0.75h;

benzyl bromide; In dimethyl sulfoxide; for 0.75h; Further stages.; cooling;

DOI:10.1016/j.tet.2008.07.079

Reference yield: 82.0%

1-benzyl-1H-pyrrole (2051-97-0) + acetyl chloride (75-36-5) → 1-(1-benzyl-1H-pyrrol-2-yl)ethan-1-one (100713-02-8)

Guidance literature:

With zinc; In toluene; at 20 ℃; for 2.5h;

DOI:10.1016/S0040-4039(02)01914-7

Reference yield: 64.0%

2-(N-methylacetimidoyl)-1-benzylpyrrole → 1-(1-benzyl-1H-pyrrol-2-yl)ethan-1-one (100713-02-8)

Guidance literature:

With water; sodium acetate; for 24h; Reflux;

DOI:10.1016/j.tet.2015.05.005

upstream raw materials:

1-(1-benzyl-5-(methylsulfonyl)-1H-pyrrol-2-yl)ethanone

1-benzyl-1H-pyrrole

acetyl chloride

1-(5-(methylthio)-1H-pyrrol-2-yl)ethan-1-one

Downstream raw materials:

1-(1-benzyl-1H-pyrrol-2-yl)-2-chloroethanone

1-(1-Benzyl-1H-pyrrol-2-yl)-butane-1,3-dione

1-<1-(phenylmethyl)-1H-pyrrol-2-yl>-1,3-pentanedione

Methyl 1-(((1,1-Dimethylethoxy)carbonyl)amino)-2,5-dimethyl-4-((1-(phenylmethyl)-1H-pyrrol-2-yl)carbonyl)-1H-pyrrole-3-carboxylate

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