phenyl N'-cyanocarbamimidate

Base Information

• Chemical Name: phenyl N'-cyanocarbamimidate
• CAS No.: 3277-47-2
• Molecular Formula: C8H7N3O
• Molecular Weight: 161.163
• DSSTox Substance ID: DTXSID40512016
• Mol file: 3277-47-2.mol

Synonyms:N-cyano-O-phenylisourea;phenyl N'-cyanocarbamimidate;3277-47-2;n-cyano-o-phenyl-isourea;2-phenyl-N-cyano-isourea;SCHEMBL215710;DTXSID40512016;QVADSQWXQHHKBW-UHFFFAOYSA-N

Chemical Property of phenyl N'-cyanocarbamimidate

Chemical Property:

• XLogP3: 1.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 161.058911855
• Heavy Atom Count: 12
• Complexity: 210

Purity/Quality:

95% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)OC(=NC#N)N

Technology Process of phenyl N'-cyanocarbamimidate

There total 4 articles about phenyl N'-cyanocarbamimidate 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: 85.0%

N-cyanodiphenylcarbonimidate (79463-77-7) → N-cyano-O-phenylisourea (3277-47-2)

Guidance literature:

With ammonium hydroxide; In isopropyl alcohol; for 0.0833333h; Ambient temperature;

DOI:10.1021/jo00266a013

Reference yield:

N-Trimethylsilyl-O-phenyl-N'-cyan-isoharnstoff (20494-43-3) → 2-phenyl-N-cyano-isourea (3277-47-2)

Guidance literature:

With ethanol;

Reference yield:

phenyl cyanate (1122-85-6) → 2-phenyl-N-cyano-isourea (3277-47-2)

Guidance literature:

Multi-step reaction with 2 steps

2: EtOH

With ethanol;

upstream raw materials:

N-Trimethylsilyl-O-phenyl-N'-cyan-isoharnstoff

phenyl cyanate

N-cyanodiphenylcarbonimidate

Downstream raw materials:

2-chloro-4-methyl-6-phenoxy-[1,3,5]triazine

N-cyano-N'-(3-{4-[3-Methyl-4-(6-methyl-pyridin-3-yloxy)-phenylamino]-quinazolin-6-yl}-prop-2-ynyl)guanidine

2-Chloro-4-phenoxy-1,3,5-triazine

C₁₂H₁₃N₃O₃

Refernces

• 1、 Igel, Patrick,Geyer, Roland,Strasser, Andrea,Dove, Stefan,Seifert, Roland,Buschauer, Armin. "Synthesis and structure-activity relationships of cyanoguanidine-type and structurally related histamine H4 receptor agonists". supporting information; experimental part. p. 6297 - 6313. Retrieved 2010/03/24.