2-amino-1-cyclohexyl-4,5-dimethyl-1H-pyrrole-3-carbonitrile

Base Information

• Chemical Name: 2-amino-1-cyclohexyl-4,5-dimethyl-1H-pyrrole-3-carbonitrile
• CAS No.: 55817-74-8
• Molecular Formula: C₁₃H₁₉N₃
• Molecular Weight: 217.314
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID60406988
• Mol file: 55817-74-8.mol

Synonyms:2-amino-1-cyclohexyl-4,5-dimethyl-1H-pyrrole-3-carbonitrile;55817-74-8;2-amino-1-cyclohexyl-4,5-dimethylpyrrole-3-carbonitrile;DTXSID60406988;HMS1789I05;AKOS005621551;SB63597;CS-0305173;EN300-12642;SR-01000065973;SR-01000065973-1;Z85934286

Chemical Property of 2-amino-1-cyclohexyl-4,5-dimethyl-1H-pyrrole-3-carbonitrile

Chemical Property:

• Vapor Pressure: 2.27E-07mmHg at 25°C
• Melting Point: 146 °C(Solv: ethanol (64-17-5))
• Boiling Point: 423.2°Cat760mmHg
• PKA: 3.38±0.13(Predicted)
• Flash Point: 209.7°C
• PSA: 54.74000
• Density: 1.15g/cm³
• LogP: 3.64518
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 217.157897619
• Heavy Atom Count: 16
• Complexity: 287

Purity/Quality:

97% ^*data from raw suppliers

2-AMINO-1-CYCLOHEXYL-4,5-DIMETHYL-1H-PYRROLE-3-CARBONITRILE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(N(C(=C1C#N)N)C2CCCCC2)C

Technology Process of 2-amino-1-cyclohexyl-4,5-dimethyl-1H-pyrrole-3-carbonitrile

There total 2 articles about 2-amino-1-cyclohexyl-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:

3-hydroxy-2-butanon (513-86-0,52217-02-4,51555-24-9) + cyclohexylamine (108-91-8,157973-60-9) + malononitrile (109-77-3) → 2-Amino-1-cyclohexyl-4,5-dimethyl-3-pyrrolcarbonitril (55817-74-8)

Guidance literature:

With toluene-4-sulfonic acid; Yield given. Multistep reaction; 1.) toluene, reflux;

Reference yield:

→ 2-Amino-1-cyclohexyl-4,5-dimethyl-3-pyrrolcarbonitril (55817-74-8)

Guidance literature:

Acetoin, 1. Cyclohexylamin, 2. Malonitril;

DOI:10.1002/ardp.19753080304

Reference yield: 84.5%

formic acid (64-18-6) + 2-Amino-1-cyclohexyl-4,5-dimethyl-3-pyrrolcarbonitril (55817-74-8) → 7-Cyclohexyl-5,6-dimethyl-7H-pyrrolo<2,3-d>pyrimidin-4(3H)-on (103026-47-7)

Guidance literature:

for 8h; Heating;

upstream raw materials:

3-hydroxy-2-butanon

cyclohexylamine

malononitrile

Downstream raw materials:

7-Cyclohexyl-5,6-dimethyl-7H-pyrrolo<2,3-d>pyrimidin-4(3H)-on

7-Cyclohexyl-5,6-dimethyl-7H-pyrrolo<2,3-d>pyrimidin-4-amin

2-Amino-3-cyano-1-cyclohexyl-7a-methyl-5-oxo-5,7a-dihydro-1H-indole-7-carboxylic acid methyl ester

5,6-Dimethyl-7H-pyrrolo<2,3-d>pyrimidin-4(3H)-on

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