5-Ethyl-5-pentylbarbituric acid

Base Information

• Chemical Name: 5-Ethyl-5-pentylbarbituric acid
• CAS No.: 115-58-2
• Molecular Formula: C₁₁H₁₈N₂O₃
• Molecular Weight: 226.276
• Hs Code.: 2933540000
• NSC Number: 125761,125478,32305
• UNII: NIZ732TDE0
• DSSTox Substance ID: DTXSID60871596
• Nikkaji Number: J54.582A
• Wikidata: Q81978239
• ChEMBL ID: CHEMBL466563
• Mol file: 115-58-2.mol

Synonyms:5-Ethyl-5-pentylbarbituric acid;115-58-2;Barbituric acid, 5-ethyl-5-pentyl-;Amylbarbital;5-Aethyl-5-pentyl-(2')-barbitursaeure;5-Ethyl-5-n-pentylbarbituric acid;NSC 32305;5-ethyl-5-pentyl-1,3-diazinane-2,4,6-trione;BRN 0210185;NIZ732TDE0;2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-pentyl-;Barbituric acid, 5-amyl-5-ethyl-;5-Aethyl-5-pentyl-(2')-barbitursaeure [German];NSC-32305;NSC-125478;NSC-125761;Amybarbital;NSC32305;n-Amylethyl barbiturate;UNII-NIZ732TDE0;SCHEMBL918796;5-Ethyl-5-pentyl-2,4,6(1H,3H,5H)-pyrimidinetrione;CHEMBL466563;DTXSID60871596;WLN: T6VMVMV FHJ F5 F2;NSC125478;NSC125761;LS-24443;2,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-pentyl-;5-Ethyl-5-pentyl-2,4,6(1H,3H,5H)-pyrimidinetrione #

Chemical Property of 5-Ethyl-5-pentylbarbituric acid

Chemical Property:

• Melting Point: 135.5°C
• Refractive Index: 1.461
• Boiling Point: °Cat760mmHg
• PKA: pK1:7.960 (25°C)
• Flash Point: °C
• PSA: 75.27000
• Density: 1.071g/cm³
• LogP: 1.98670
• Water Solubility.: 1.506g/L(25 oC)
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 226.13174244
• Heavy Atom Count: 16
• Complexity: 292

Purity/Quality:

98%,99%, ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCC1(C(=O)NC(=O)NC1=O)CC

Technology Process of 5-Ethyl-5-pentylbarbituric acid

There total 2 articles about 5-Ethyl-5-pentylbarbituric acid 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:

urea (57-13-6) → amobarbital (115-58-2)

Guidance literature:

With sodium ethanolate; Durch Kondensation unter Druck;

DOI:10.1021/ja01394a041

Reference yield:

→ amobarbital (115-58-2)

Guidance literature:

Harnstoff, entspr. Malonsaeurediethylester;

Reference yield:

amobarbital (115-58-2) + 4-nitrobenzyl chloride (100-14-1) → 5-ethyl-1,3-bis-(4-nitro-benzyl)-5-pentyl-barbituric acid (116465-41-9)

Guidance literature:

With ethanol; sodium carbonate;

upstream raw materials:

urea

Downstream raw materials:

5-ethyl-1,3-bis-(4-nitro-benzyl)-5-pentyl-barbituric acid