3-(3-Methyl-1H-indol-1-yl)propanenitrile

Base Information

• Chemical Name: 3-(3-Methyl-1H-indol-1-yl)propanenitrile
• CAS No.: 4414-81-7
• Molecular Formula: C12H12 N2
• Molecular Weight: 184.241
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID70383892
• Nikkaji Number: J1.086.484D
• Wikidata: Q82175698
• Mol file: 4414-81-7.mol

Synonyms:3-(3-Methyl-1H-indol-1-yl)propanenitrile;4414-81-7;3-(3-methylindol-1-yl)propanenitrile;Maybridge1_007348;EPIANDROSTERONEACETATE;SCHEMBL22911510;HMS562F22;DTXSID70383892;MFCD00052087;3-Methyl-1H-indole-1-propiononitrile;AS-9960;TS-02571;CS-0365599;FT-0613618

Chemical Property of 3-(3-Methyl-1H-indol-1-yl)propanenitrile

Chemical Property:

• Vapor Pressure: 7.15E-06mmHg at 25°C
• Melting Point: 87 °C
• Boiling Point: 376.6°Cat760mmHg
• Flash Point: 181.6°C
• PSA: 28.72000
• Density: 1.05g/cm³
• LogP: 2.86338
• XLogP3: 2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 184.100048391
• Heavy Atom Count: 14
• Complexity: 240

Purity/Quality:

98%min ^*data from raw suppliers

3-(3-Methyl-1H-indol-1-yl)propanenitrile 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CN(C2=CC=CC=C12)CCC#N

Technology Process of 3-(3-Methyl-1H-indol-1-yl)propanenitrile

There total 2 articles about 3-(3-Methyl-1H-indol-1-yl)propanenitrile 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: 74.0%

3-Methylindole (83-34-1) + bromopropionitrile (2417-90-5) → 3-(3-methyl-1H-indol-1-yl)propanenitrile (4414-81-7)

Guidance literature:

3-Methylindole; With sodium hydride; In N,N-dimethyl-formamide; at 0 ℃; for 0.75h;

bromopropionitrile; In N,N-dimethyl-formamide; at 20 ℃; for 6h;

Reference yield:

3-Methylindole (83-34-1) + acrylonitrile (107-13-1,25014-41-9) → 3-(3-methyl-1H-indol-1-yl)propanenitrile (4414-81-7)

Guidance literature:

With butyl magnesium bromide; Yield given; Multistep reaction; 1.) THF, RT, 1 h, 2.) THF, RT, 24 h;

DOI:10.1002/jhet.5570360119

Reference yield: 85.0%

3-(3-methyl-1H-indol-1-yl)propanenitrile (4414-81-7) → 3-(3-methylindol-1-yl)propanoic acid (57662-47-2)

Guidance literature:

With potassium hydroxide; for 3h; Heating;

upstream raw materials:

3-Methylindole

acrylonitrile

bromopropionitrile

Downstream raw materials:

3-(3-methylindol-1-yl)propanoic acid

11-Methyl-1-phenyl-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indole

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