2-amino-1-(3-chlorophenyl)-4,5-dimethyl-1H-pyrrole-3-carbonitrile

Base Information

• Chemical Name: 2-amino-1-(3-chlorophenyl)-4,5-dimethyl-1H-pyrrole-3-carbonitrile
• CAS No.: 72578-54-2
• Molecular Formula: C13H12ClN3
• Molecular Weight: 245.711
• DSSTox Substance ID: DTXSID201167930

Synonyms:2-amino-1-(3-chlorophenyl)-4,5-dimethyl-1H-pyrrole-3-carbonitrile;72578-54-2;SCHEMBL3259352;DTXSID201167930;2-amino-1-(3-chlorophenyl)-4,5-dimethylpyrrole-3-carbonitrile;STK689829;AKOS005602214;MCULE-7238777357;CS-0326532

Chemical Property of 2-amino-1-(3-chlorophenyl)-4,5-dimethyl-1H-pyrrole-3-carbonitrile

Chemical Property:

• XLogP3: 3.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 245.0719751
• Heavy Atom Count: 17
• Complexity: 324

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(N(C(=C1C#N)N)C2=CC(=CC=C2)Cl)C

Technology Process of 2-amino-1-(3-chlorophenyl)-4,5-dimethyl-1H-pyrrole-3-carbonitrile

There total 2 articles about 2-amino-1-(3-chlorophenyl)-4,5-dimethyl-1H-pyrrole-3-carbonitrile 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%

3-hydroxy-2-butanon (513-86-0,52217-02-4,51555-24-9) + 3-chloro-aniline (108-42-9) + malononitrile (109-77-3) → 2-amino-4,5-dimethyl-1-(3-chlorophenyl)-1H-pyrrole-3-carbonitrile (72578-54-2)

Guidance literature:

3-hydroxy-2-butanon; 3-chloro-aniline; With hydrogenchloride; In toluene; for 2.5h; Heating / reflux;

malononitrile; With potassium hydroxide; ethanol; water; at 0 ℃; for 2h; Heating / reflux;

Reference yield:

→ 2-amino-4,5-dimethyl-1-(3-chlorophenyl)-1H-pyrrole-3-carbonitrile (72578-54-2)

Guidance literature:

Acetoin, entspr. Amin/C6H6 (Δ), evtl. in Gegenwart v. TsOH;

Reference yield: 28.0%

2-amino-4,5-dimethyl-1-(3-chlorophenyl)-1H-pyrrole-3-carbonitrile (72578-54-2) + propynoic acid methyl ester (922-67-8) → 2-Amino-1-(3-chloro-phenyl)-7a-methyl-5-oxo-5,7a-dihydro-1H-indole-3-carbonitrile (144658-50-4)

Guidance literature:

In ethanol; for 24h; Ambient temperature;

DOI:10.1002/ardp.19923250903

upstream raw materials:

3-hydroxy-2-butanon

3-chloro-aniline

malononitrile

Downstream raw materials:

2-Amino-1-(3-chloro-phenyl)-7a-methyl-5-oxo-5,7a-dihydro-1H-indole-3-carbonitrile

2-Amino-1-(3-chloro-phenyl)-3-cyano-7a-methyl-5-oxo-5,7a-dihydro-1H-indole-7-carboxylic acid methyl ester

5,6-dimethyl-4-chloro-7-(3-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidine

[7-(3-chlorophenyl)-5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-hydrazine

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