ethyl (E)-2-cyano-4-(1-methylpyridin-4-ylidene)but-2-enoate

Base Information

• Chemical Name: ethyl (E)-2-cyano-4-(1-methylpyridin-4-ylidene)but-2-enoate
• CAS No.: 57681-49-9
• Molecular Formula: C13H14N2O2
• Molecular Weight: 230.2625
• NSC Number: 302031
• DSSTox Substance ID: DTXSID80359109

Synonyms:NSC302031;57681-49-9;ethyl (E)-2-cyano-4-(1-methylpyridin-4-ylidene)but-2-enoate;ethyl (2E)-2-cyano-4-(1-methylpyridin-4(1H)-ylidene)but-2-enoate;DTXSID80359109;CHEBI:117166;STL334047;AKOS022107277;NSC-302031

Chemical Property of ethyl (E)-2-cyano-4-(1-methylpyridin-4-ylidene)but-2-enoate

Chemical Property:

• Vapor Pressure: 7.08E-05mmHg at 25°C
• Boiling Point: 343.4°Cat760mmHg
• Flash Point: 161.5°C
• Density: 1.186g/cm³
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 230.105527694
• Heavy Atom Count: 17
• Complexity: 445

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C(=CC=C1C=CN(C=C1)C)C#N
• Isomeric SMILES: CCOC(=O)/C(=C/C=C1C=CN(C=C1)C)/C#N

Technology Process of ethyl (E)-2-cyano-4-(1-methylpyridin-4-ylidene)but-2-enoate

There total 5 articles about ethyl (E)-2-cyano-4-(1-methylpyridin-4-ylidene)but-2-enoate 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: 68.0%

picoline (108-89-4) + ethyl (ethoxymethylene)cyanoacetate (94-05-3,42466-69-3) → ethyl (Z)-2-cyano-4-(1-methylpyridin-4(1H)-ylidene)but-2-enoate (57681-49-9)

Guidance literature:

picoline; methyl halide; In acetonitrile; at 80 ℃;

ethyl (ethoxymethylene)cyanoacetate; With triethylamine; In N,N-dimethyl-formamide; at 70 ℃; for 4h;

DOI:10.3998/ark.5550190.0018.300

Reference yield:

ethyl 2-cyanoacetate (105-56-6) → ethyl (Z)-2-cyano-4-(1-methylpyridin-4(1H)-ylidene)but-2-enoate (57681-49-9)

Guidance literature:

Multi-step reaction with 2 steps

1.1: acetic anhydride / 4 h / 100 °C

2.1: acetonitrile / 80 °C

2.2: 4 h / 70 °C

With acetic anhydride; In acetonitrile;

DOI:10.3998/ark.5550190.0018.300 DOI:10.24820/ark.5550190.p009.908

Reference yield:

N-methyl-4-methylpyridinium iodide (2301-80-6) + ethyl (ethoxymethylene)cyanoacetate (94-05-3,42466-69-3) → 2-cyano-4-(1-methyl-1H-pyridin-4-ylidene)-but-2-enoic acid ethyl ester (57681-49-9)

Guidance literature:

With potassium hydroxide;

upstream raw materials:

N-methyl-4-methylpyridinium iodide

ethyl (ethoxymethylene)cyanoacetate

picoline

ethyl 2-cyanoacetate

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