Ethyl [3,4-dicyano-5-(ethylsulfanyl)-1H-pyrrol-2-yl]methanimidate

Base Information

• Chemical Name: Ethyl [3,4-dicyano-5-(ethylsulfanyl)-1H-pyrrol-2-yl]methanimidate
• CAS No.: 1500-89-6
• Molecular Formula: C11H12 N4 O S
• Molecular Weight: 248.3042
• NSC Number: 86921
• DSSTox Substance ID: DTXSID50421802
• Mol file: 1500-89-6.mol

Synonyms:1500-89-6;NSC86921;DTXSID50421802;NSC-86921;Ethyl [3,4-dicyano-5-(ethylsulfanyl)-1H-pyrrol-2-yl]methanimidate;2-(ethoxy-methyleneamino)-5-ethylsulfanyl-1H-pyrrole-3,4-dicarbonitrile

Chemical Property of Ethyl [3,4-dicyano-5-(ethylsulfanyl)-1H-pyrrol-2-yl]methanimidate

Chemical Property:

• Vapor Pressure: 3.83E-10mmHg at 25°C
• Boiling Point: 500.3°Cat760mmHg
• Flash Point: 256.4°C
• Density: 1.22g/cm³
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 248.07318219
• Heavy Atom Count: 17
• Complexity: 366

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC=NC1=C(C(=C(N1)SCC)C#N)C#N
• Isomeric SMILES: CCO/C=N/C1=C(C(=C(N1)SCC)C#N)C#N

Technology Process of Ethyl [3,4-dicyano-5-(ethylsulfanyl)-1H-pyrrol-2-yl]methanimidate

There total 2 articles about Ethyl [3,4-dicyano-5-(ethylsulfanyl)-1H-pyrrol-2-yl]methanimidate 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: 60.0%

diethoxymethyl acetate (14036-06-7) + 2-amino-5-ethylthiopyrrole-3,4-dicarbonitrile (1501-08-2) → 2-ethoxymethyleneamino-5-ethylsulfanyl-pyrrole-3,4-dicarbonitrile (1500-89-6)

Guidance literature:

In acetonitrile; for 3h; Heating;

DOI:10.1016/S0040-4020(01)96068-5

Reference yield:

→ 2-ethoxymethyleneamino-5-ethylsulfanyl-pyrrole-3,4-dicarbonitrile (1500-89-6)

Guidance literature:

2-Amino-3,4-dicyano-5-mercaptopyrrol, 1. sd. HC(OC2H5)3, (5h), 2. Vak.-Rest mit CCl4;

DOI:10.1021/ja01087a025

Reference yield: 76.0%

diethoxymethyl acetate (14036-06-7) + 2-ethoxymethyleneamino-5-ethylsulfanyl-pyrrole-3,4-dicarbonitrile (1500-89-6) → 2-ethoxymethyleneamino-5-ethylthio-1-(2-deoxy-3,5-di-O-p-toluoyl-β-D-erythro-pentofuranosyl)-pyrrole-3,4-dicarbonitrile

Guidance literature:

With sodium hydride; In acetonitrile;

DOI:10.1016/S0040-4020(01)96068-5

upstream raw materials:

diethoxymethyl acetate

2-amino-5-ethylthiopyrrole-3,4-dicarbonitrile