N,N'-Dimethyl-N-cyanoacetylurea

Base Information

• Chemical Name: N,N'-Dimethyl-N-cyanoacetylurea
• CAS No.: 39615-79-7
• Molecular Formula: C6H9N3O2
• Molecular Weight: 155.156
• Hs Code.: 2926909090
• European Community (EC) Number: 254-541-4
• DSSTox Substance ID: DTXSID2068189
• Nikkaji Number: J261.403K
• Wikidata: Q72469642
• Mol file: 39615-79-7.mol

Synonyms:39615-79-7;N,N'-Dimethyl-N-cyanoacetylurea;2-cyano-n-methyl-n-(methylcarbamoyl)acetamide;1,3-Dimethyl(cyanoacetyl)urea;EINECS 254-541-4;2-CYANO-N-METHYL-N-[(METHYLAMINO)CARBONYL]ACETAMIDE;3-(2-CYANOACETYL)-1,3-DIMETHYLUREA;Acetamide, 2-cyano-N-methyl-N-((methylamino)carbonyl)-;2-Cyano-N-methyl-N-((methylamino)carbonyl)acetamide;Acetamide, 2-cyano-N-methyl-N-[(methylamino)carbonyl]-;1,3-Dimethylcyanoacethylurea;Cyanoacetyldimethylurea;Cyanacetyldimethylharnstoff;SCHEMBL1032820;DTXSID2068189;1-(Cyanoacetyl)-1,3-dimethylurea;AKOS006278842;W-106416

Chemical Property of N,N'-Dimethyl-N-cyanoacetylurea

Chemical Property:

• Melting Point: 77℃ (water )
• Refractive Index: 1.477
• PSA: 76.69000
• Density: 1.181 g/cm³
• LogP: -0.09772
• XLogP3: -0.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 155.069476538
• Heavy Atom Count: 11
• Complexity: 215

Purity/Quality:

98%min ^*data from raw suppliers

1,3-DIMETHYLCYANOACETHYLUREA 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CNC(=O)N(C)C(=O)CC#N

Technology Process of N,N'-Dimethyl-N-cyanoacetylurea

There total 6 articles about N,N'-Dimethyl-N-cyanoacetylurea 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:

N,N'-Dimethylurea (96-31-1) + cyanoacetic acid (372-09-8) → 1-(2-cyanoacetyl)-1,3-dimethyl-urea (39615-79-7)

Guidance literature:

With acetic anhydride; for 2h; Heating;

DOI:10.1016/0223-5234(89)90061-5

Reference yield:

N,N'-Dimethylurea (96-31-1) + acetic 2-cyanoacetic anhydride (64992-14-9) → 1-(2-cyanoacetyl)-1,3-dimethyl-urea (39615-79-7)

Guidance literature:

at 60 ℃; for 1h; Temperature;

Reference yield:

1,1-Dimethylurea (598-94-7) + cyanoacetic acid (372-09-8) → 1-(2-cyanoacetyl)-1,3-dimethyl-urea (39615-79-7)

Guidance literature:

With acetic anhydride;

DOI:10.1016/j.bioorg.2019.102997

upstream raw materials:

N,N'-Dimethylurea

cyanoacetic acid chloride

1,1-Dimethylurea

acetic anhydride

Downstream raw materials:

6-Amino-1,3-dimethylbarbituric acid

1,3-dimethyl-6-imino-5-isonitrosouracil

1,3-dimethyl-4-amino-5-(formylamino)uracil

theophylline sodium salt

Refernces

• 1、 -. "Synthesis method of theophylline". Paragraph 0030; 0031; 0034; 0035; 0038; 0039; 0042-0045. . Retrieved 2020/12/29.
• 2、 Abou-Zied, Hesham A.,Youssif, Bahaa G.M.,Mohamed, Mamdouh F.A.,Hayallah, Alaa M.,Abdel-Aziz, Mohamed. "EGFR inhibitors and apoptotic inducers: Design, synthesis, anticancer activity and docking studies of novel xanthine derivatives carrying chalcone moiety as hybrid molecules". . . Retrieved 2019/05/29.