Ethyl acetamidocyanoacetate

Base Information

• Chemical Name: Ethyl acetamidocyanoacetate
• CAS No.: 4977-62-2
• Molecular Formula: C₇H₁₀N₂O₃
• Molecular Weight: 170.168
• Hs Code.: 2926909090
• European Community (EC) Number: 225-624-2
• NSC Number: 49313,8691
• DSSTox Substance ID: DTXSID501292093
• Nikkaji Number: J80.934I
• Wikidata: Q106902878
• Mol file: 4977-62-2.mol

Synonyms:Ethyl acetamidocyanoacetate;4977-62-2;Ethyl 2-acetamido-2-cyanoacetate;Acetic acid, (acetylamino)cyano-, ethyl ester;Ethyl acetaminocyanoacetate;N-Acetyl-2-cyanoglycine ethyl ester;C7H10N2O3;ethyl 2-(acetylamino)-2-cyanoacetate;EINECS 225-624-2;Glycine, N-acetyl-2-cyano-, ethyl ester;AI3-18205;MFCD00009133;ethyl acetamido-cyanoacetate;Ethyl N-Acetyl-2-Cyanoglcine;SCHEMBL1194168;Ethyl2-acetamido-2-cyanoacetate;ethyl 2-cyano-2-acetamidoacetate;Ethyl acetamidocyanoacetate, 97%;NSC8691;DTXSID501292093;NSC 8691;NSC-8691;NSC49313;Ethyl (acetylamino)(cyano)acetate #;NSC 49313;NSC-49313;Acetylaminocyanoacetic acid ethyl ester;AKOS015905325;acetylamino-cyano-acetic acid ethyl ester;2-acetylamino-cyanoacetic acid ethyl ester;CS-0145863;FT-0626160;EN300-115672;F12299;A827847;W-106006;Z1255427198

Chemical Property of Ethyl acetamidocyanoacetate

Chemical Property:

• Appearance/Colour: WHITE TO OFF-WHITE POWDER, CRYSTALS OR. CRYSTALLINE POWDER
• Vapor Pressure: 5.35E-05mmHg at 25°C
• Melting Point: 125-130 °C(lit.)
• Refractive Index: 1.452
• Boiling Point: 347.5 °C at 760 mmHg
• PKA: 15.93±0.46(Predicted)
• Flash Point: 164 °C
• PSA: 79.19000
• Density: 1.156 g/cm³
• LogP: -0.03132
• Storage Temp.: Store below +30°C.
• XLogP3: -0.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 170.06914219
• Heavy Atom Count: 12
• Complexity: 228

Purity/Quality:

97% ^*data from raw suppliers

Ethyl acetamidocyanoacetate ^*data from reagent suppliers

Safty Information:

• Safety Statements: 22-24/25

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CCOC(=O)C(C#N)NC(=O)C
• Uses: Synthesis of amino acids and related compounds.

Technology Process of Ethyl acetamidocyanoacetate

There total 11 articles about Ethyl acetamidocyanoacetate 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: 70.0%

acetic anhydride (108-24-7) + ethyl-2-aminocyano acetate (32683-02-6) → ethyl 2-acetamido-2-cyanoacetate (90877-70-6,4977-62-2)

Guidance literature:

With sulfuric acid; at 0 - 20 ℃; for 2h;

Reference yield: 66.0%

acetic anhydride (108-24-7) + ethyl 2-cyanoacetate (105-56-6) → ethyl 2-acetamido-2-cyanoacetate (90877-70-6,4977-62-2)

Guidance literature:

ethyl 2-cyanoacetate; With acetic acid; sodium nitrite;

acetic anhydride; With sodium dithionite; In water; at 0 - 5 ℃; for 3h;

DOI:10.1016/j.cclet.2015.06.011

Reference yield: 46.0%

acetyl chloride (75-36-5) + ethyl-2-aminocyano acetate (32683-02-6) → ethyl 2-acetamido-2-cyanoacetate (90877-70-6,4977-62-2)

Guidance literature:

With pyridine; In dichloromethane; 0 deg C up to RT;

DOI:10.1055/s-1995-3975

upstream raw materials:

cyano-nitro-acetic acid ethyl ester

acetic anhydride

ethyl-2-aminocyano acetate

ethyl cyanoglyoxylate-2-oxime

Downstream raw materials:

1,7-dihydro-6H-purin-6-one

ethyl 2-acetamido-2-cyano-5-oxopentanoate

2-acetylamino-2-cyano-3-(4-fluoro-phenyl)-propionic acid ethyl ester

D,L-threo-β-methylaspartic acid