Phenacemide

Base Information

• Chemical Name: Phenacemide
• CAS No.: 63-98-9
• Molecular Formula: C9H10 N2 O2
• Molecular Weight: 178.191
• Hs Code.: 29242998
• European Community (EC) Number: 200-570-2
• NSC Number: 757266,39458
• UNII: PAI7J52V09
• DSSTox Substance ID: DTXSID6023442
• Nikkaji Number: J4.831C
• Wikipedia: Phenacemide
• Wikidata: Q3742404
• NCI Thesaurus Code: C66363
• Metabolomics Workbench ID: 43346
• ChEMBL ID: CHEMBL918
• Mol file: 63-98-9.mol

Synonyms:(phenylacetyl)urea;phenacemide;phenuron

Chemical Property of Phenacemide

Chemical Property:

• Melting Point: 214-216
• Refractive Index: 1.5600 (estimate)
• Boiling Point: 310.41°C (rough estimate)
• PKA: 12.38±0.70(Predicted)
• PSA: 72.19000
• Density: 1.2221 (rough estimate)
• LogP: 1.51520
• Water Solubility.: 182mg/L(temperature not stated)
• XLogP3: 0.9
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 178.074227566
• Heavy Atom Count: 13
• Complexity: 198

Purity/Quality:

98%min ^*data from raw suppliers

PHENACEMIDE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 22

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC=C(C=C1)CC(=O)NC(=O)N
• Uses: Anticonvulsant.

Technology Process of Phenacemide

There total 9 articles about Phenacemide 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: 80.0%

6-Benzyl-2H-1,3,5-oxadiazine-2,4(3H)-dione (102618-95-1) → phenacemide (63-98-9)

Guidance literature:

In water; acetonitrile; for 12h;

Reference yield:

phenylacetyl-carbamoyl chloride → phenacemide (63-98-9)

Guidance literature:

With ammonium hydroxide;

Reference yield:

1,3-oxazolidine-2-phenylmethylene-4,5-dione → phenacemide (63-98-9)

Guidance literature:

Multi-step reaction with 3 steps

1: 65 percent / triisopropyl phosphite / toluene / Heating

2: thionyl chloride / benzene / 3 h / Heating

3: ammonia / diethyl ether / 0.5 h

With thionyl chloride; triisopropyl phosphite; ammonia; In diethyl ether; toluene; benzene;

upstream raw materials:

urea

phenylacetyl chloride

6-Benzyl-2H-1,3,5-oxadiazine-2,4(3H)-dione

phenylacetylcarbamic acid ethyl ester

Downstream raw materials:

((Z)-3-Dimethylamino-2-phenyl-allylidene)-dimethyl-ammonium; perchlorate

Refernces

• 1、 Akteries, Bernhard,Jochims, Johannes C.. "Reactions of Carbonyl Diisocyanate with Amides and Acids". . p. 669 - 682. Retrieved 2007/10/02.