2,5-dimethyl-1H-pyrrole-3-carbonitrile

Base Information

• Chemical Name: 2,5-dimethyl-1H-pyrrole-3-carbonitrile
• CAS No.: 26187-29-1
• Molecular Formula: C₇H₈N₂
• Molecular Weight: 120.154
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID20447094
• Nikkaji Number: J1.093.540G
• Wikidata: Q72471936
• Mol file: 26187-29-1.mol

Synonyms:2,5-dimethyl-1H-pyrrole-3-carbonitrile;26187-29-1;1H-Pyrrole-3-carbonitrile,2,5-dimethyl-;MFCD12923809;2,5-Dimethyl-pyrrole-3-carbonitrile;2,5-Dimethylpyrrole-3-carbonitrile;SCHEMBL6466233;DTXSID20447094;AKOS005138261;SB62571;2,5-dimethyl-1H-pyrrol-3-kohlenitrile;AC-27102;BS-35879;SY272637;CS-0005504;FT-0702421;E87923

Chemical Property of 2,5-dimethyl-1H-pyrrole-3-carbonitrile

Chemical Property:

• Melting Point: 89-90 °C
• Boiling Point: 273.6 °C at 760 mmHg
• PKA: 16.06±0.50(Predicted)
• Flash Point: 103.1 °C
• PSA: 39.58000
• Density: 1.07 g/cm³
• LogP: 1.50318
• Storage Temp.: 2-8°C
• XLogP3: 1.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 120.068748264
• Heavy Atom Count: 9
• Complexity: 144

Purity/Quality:

97% ^*data from raw suppliers

2,5-Dimethyl-1H-pyrrole-3-carbonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=C(N1)C)C#N

Technology Process of 2,5-dimethyl-1H-pyrrole-3-carbonitrile

There total 15 articles about 2,5-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%

2-(2-cyano-1-methylvinylamino)-N-methoxy-N-methylpropionamide (231609-59-9) → 2,5-dimethyl-1H-pyrrole-3-carbonitrile (26187-29-1)

Guidance literature:

With diisobutylaluminium hydride; In tetrahydrofuran; at -50 ℃; for 1h;

DOI:10.1016/S0040-4020(99)00289-6

Reference yield: 71.0%

2,5-Dimethylpyrrole (625-84-3) + isocyanate de chlorosulfonyle (1189-71-5) → 2,5-dimethyl-1H-pyrrole-3-carbonitrile (26187-29-1) + 2,5-dimethyl-3,4-dicyanopyrrole (67271-61-8)

Guidance literature:

In N,N-dimethyl-formamide; acetonitrile; at -5 ℃;

DOI:10.1016/S0040-4020(97)10424-0

Reference yield: 35.0%

2-(2-cyano-1-methylvinylamino)-N-methoxy-N-methylpropionamide (231609-59-9) → 2,5-dimethylpyrrole-3-carbaldehyde (2199-63-5) + 2,5-dimethyl-1H-pyrrole-3-carbonitrile (26187-29-1)

Guidance literature:

With diisobutylaluminium hydride; In tetrahydrofuran; at -50 - 10 ℃; for 4h;

DOI:10.1016/S0040-4020(99)00289-6

upstream raw materials:

4-cyano-2,5-dimethyl-pyrrole-3-carboxylic acid

2-acetyl-4-oxopentanenitrile

2,5-Dimethylpyrrole

isocyanate de chlorosulfonyle

Downstream raw materials:

4-formyl-2,5-dimethyl-pyrrole-3-carbonitrile

2,4-dimethyl-1H-pyrrole-3-carbonitrile

3,5-dimethyl-1H-pyrrole-2-carbonitrile

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