Phetharbital

Base Information

• Chemical Name: Phetharbital
• CAS No.: 357-67-5
• Molecular Formula: C14H16 N2 O3
• Molecular Weight: 260.293
• Hs Code.: 2933540000
• European Community (EC) Number: 206-615-2
• NSC Number: 85043
• UNII: 52HG53W51E
• DSSTox Substance ID: DTXSID30189216
• Nikkaji Number: J5.695B
• Wikipedia: Phetharbital
• Wikidata: Q7181486
• NCI Thesaurus Code: C29320
• ChEMBL ID: CHEMBL93218
• Mol file: 357-67-5.mol

Synonyms:5,5-diethyl-1-phenylbarbituric acid;phenetharbital;phetharbital

Chemical Property of Phetharbital

Chemical Property:

• Melting Point: 178°
• Refractive Index: 1.5500 (estimate)
• Boiling Point: °Cat760mmHg
• Flash Point: °C
• PSA: 66.48000
• Density: 1.178g/cm³
• LogP: 2.46960
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 260.11609238
• Heavy Atom Count: 19
• Complexity: 396

Purity/Quality:

99% ^*data from raw suppliers

5,5-DIETHYL-1-PHENYL-2,4,6(1H,3H,5H)-PYRIMIDINETRIONE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC1(C(=O)NC(=O)N(C1=O)C2=CC=CC=C2)CC

Technology Process of Phetharbital

There total 3 articles about Phetharbital 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: 28.0%

phenyl carbamate (64-10-8) + diethyl diethylmalonate (77-25-8) → 5,5-diethyl-1-phenylbarbituric acid (357-67-5)

Guidance literature:

With tetraethylammonium perchlorate; In N,N-dimethyl-formamide; Ambient temperature; electrolysis;

DOI:10.1248/cpb.37.3117

Reference yield:

→ 5,5-diethyl-1-phenylbarbituric acid (357-67-5)

Guidance literature:

With hydrogenchloride;

Reference yield:

hydrogenchloride (7647-01-0,15364-23-5) + 5,5-diethyl-6-amino-3-phenyl-5H-pyrimidine-2,4-dione → 5,5-diethyl-1-phenylbarbituric acid (357-67-5)

Guidance literature:

upstream raw materials:

phenyl carbamate

diethyl diethylmalonate

hydrogenchloride

Downstream raw materials:

2,2-diethyl-N-phenylcarbamoyl-malonamic acid

N-(2-ethyl-butyryl)-N'-phenyl-urea

[3-(5,5-diethyl-2,4,6-trioxo-tetrahydro-pyrimidin-1-yl)-phenyl]-urea

5,5-diethyl-1-(3-amino-phenyl)-barbituric acid

Refernces