Methyl 3-isocyanatopropanoate

Base Information

• Chemical Name: Methyl 3-isocyanatopropanoate
• CAS No.: 50835-77-3
• Molecular Formula: C5H7NO3
• Molecular Weight: 129.115
• Hs Code.: 2929109000
• DSSTox Substance ID: DTXSID40377743
• Mol file: 50835-77-3.mol

Synonyms:methyl 3-isocyanatopropanoate;50835-77-3;Propanoic acid, 3-isocyanato-, methyl ester;methyl N-(oxomethylidene)-beta-alaninate;methyl3-isocyanatopropanoate;SCHEMBL214537;2-methoxycarbonylethyl isocyanate;AMY6679;DTXSID40377743;QLTHBWIACSBXPR-UHFFFAOYSA-N;beta-methoxycarbonylethyl isocyanate;BBL029020;MFCD00797846;STK504109;AKOS005171654;3-isocyanato-propionic acid methyl ester;VS-09079;FT-0679261;EN300-125269;A934344;A1-00625;METHYL5-ISOXAZOL-5-YL-3-METHYL-1H-PYRAZOLE-4-CARBOXYLATE

Chemical Property of Methyl 3-isocyanatopropanoate

Chemical Property:

• PSA: 55.73000
• LogP: -0.11470
• XLogP3: 0.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 129.042593085
• Heavy Atom Count: 9
• Complexity: 137

Purity/Quality:

99% ^*data from raw suppliers

methyl3-isocyanatopropanoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)CCN=C=O

Technology Process of Methyl 3-isocyanatopropanoate

There total 7 articles about Methyl 3-isocyanatopropanoate 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:

phosgene (75-44-5) + methyl 3-aminopropanoate hydrochloride (3196-73-4) → 2-methoxycarbonylethyl isocyanate (50835-77-3) + 3-Isocyanatopropanoylchlorid (3729-19-9)

Guidance literature:

methyl 3-aminopropanoate hydrochloride; With carbon dioxide; 1,1,1,3,3,3-hexamethyl-disilazane; for 5h; Heating;

phosgene; In toluene; at 25 ℃; Further stages.;

DOI:10.1134/S1070363206070115

Reference yield:

bis(trichloromethyl) carbonate (32315-10-9) + methyl 3-aminopropanoate hydrochloride (3196-73-4) → 2-methoxycarbonylethyl isocyanate (50835-77-3)

Guidance literature:

for 3h;

Reference yield:

phosgene (75-44-5) + C7H17O2NSi → 2-methoxycarbonylethyl isocyanate (50835-77-3)

Guidance literature:

In toluene; at 0 ℃;

DOI:10.1134/S1070363206070115

upstream raw materials:

succinic acid monomethylester chloride

phosgene

methyl 3-aminopropanoate hydrochloride

methyl 3-aminopropanoate

Downstream raw materials:

N-(N-benzyloxycarbonyl-β-alanyl)-β-alanine methyl ester

N-phenylcarbamoyl-β-alanine methyl ester

methyl 3-[({[4-cyano-3-(4-nitrophenyl)isothiazol-5-yl]amino}carbonyl)amino]propanoate

C₁₆H₂₁ClN₂O₄

Refernces

• 1、 Yazlovitskii,Garazd,Kartsev. "Synthesis of N-Acylamino-Acid Derivatives of Cytisine". . p. 272 - 275. Retrieved 2016/07/06.
• 2、 -. "Maytansinoids, pharmaceutical compositions thereof and method of use thereof". . . Retrieved 2008/06/13.