Barbituric acid, 5-benzyl-5-ethyl-

Base Information

• Chemical Name: Barbituric acid, 5-benzyl-5-ethyl-
• CAS No.: 36226-64-9
• Molecular Formula: C13H14N2O3
• Molecular Weight: 246.29
• Hs Code.: 2933540000
• DSSTox Substance ID: DTXSID50189778
• Nikkaji Number: J54.472H
• Wikidata: Q83061981
• Mol file: 36226-64-9.mol

Synonyms:Benzylbarbital;Ethylbenzylbarbituric acid;5-Benzyl-5-ethylbarbituric acid;BARBITURIC ACID, 5-BENZYL-5-ETHYL-;36226-64-9;BRN 0227913;2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-(phenylmethyl)-;5-24-09-00312 (Beilstein Handbook Reference);CBMicro_013374;Cambridge id 5174607;Oprea1_760767;DTXSID50189778;SMSF0004091;AKOS024378446;CB03690;LS-23810;BIM-0013212.P001;AB00074861-01;SR-01000197607;SR-01000197607-1;5174-60-7

Chemical Property of Barbituric acid, 5-benzyl-5-ethyl-

Chemical Property:

• Refractive Index: 1.6450 (estimate)
• Boiling Point: 389.26°C (rough estimate)
• PSA: 82.25000
• Density: 1.217g/cm³
• LogP: 1.54330
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 246.10044231
• Heavy Atom Count: 18
• Complexity: 352

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC1(C(=O)NC(=O)NC1=O)CC2=CC=CC=C2

Technology Process of Barbituric acid, 5-benzyl-5-ethyl-

There total 2 articles about Barbituric acid, 5-benzyl-5-ethyl- 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%

diethyl ester of benzylethylmalonic acid (76154-00-2) + urea (57-13-6) → 5-benzyl-5-ethyl-pyrimidine-2,4,6-trione (36226-64-9)

Guidance literature:

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

DOI:10.1248/cpb.37.3117

Reference yield:

→ 5-benzyl-5-ethyl-pyrimidine-2,4,6-trione (36226-64-9)

Guidance literature:

entspr. Diiminoderivat, Hydrolyse;

Reference yield:

5-benzyl-5-ethyl-pyrimidine-2,4,6-trione (36226-64-9) → 5-ethyl-5-benzyl-2-thio-barbituric acid (857586-10-8) + 5-ethyl-5-benzyl-2,4-dithio-barbituric acid

Guidance literature:

With tetraphosphorus decasulfide; sulfur; xylene;

DOI:10.1039/jr9440000124

upstream raw materials:

diethyl ester of benzylethylmalonic acid

urea

Downstream raw materials:

5-ethyl-5-benzyl-2-thio-barbituric acid

Refernces