5,5-Dipropylbarbituric acid

Base Information

• Chemical Name: 5,5-Dipropylbarbituric acid
• CAS No.: 2217-08-5
• Molecular Formula: C10H16 N2 O3
• Molecular Weight: 212.249
• Hs Code.: 2933540000
• European Community (EC) Number: 218-706-4
• UNII: 9DCP1473WY
• DSSTox Substance ID: DTXSID10176700
• Nikkaji Number: J54.563E
• Wikipedia: Propylbarbital
• Wikidata: Q7250469
• ChEMBL ID: CHEMBL3276724
• Mol file: 2217-08-5.mol

Synonyms:5,5-Dipropylbarbituric acid;2217-08-5;Propylbarbital;Proponal;5,5-dipropyl-1,3-diazinane-2,4,6-trione;Dipropylbarbituric acid;5,5-Dipropylpyrimidine-2,4,6(1H,3H,5H)-trione;2,4,6(1H,3H,5H)-Pyrimidinetrione, 5,5-dipropyl-;Barbituric acid, 5,5-dipropyl-;di-n-Propylbarbituric acid;9DCP1473WY;5,5-Dipropyl-2,4,6(1H,3H,5H)-pyrimidinetrione;EINECS 218-706-4;5,5-DI-N-PROPYLBARBITURIC ACID;BRN 0198351;Dipropylbarbital;Dipropylbarbitursaure;UNII-9DCP1473WY;SCHEMBL2887982;PROPYLBARBITAL [WHO-DD];CHEMBL3276724;DTXSID10176700;MFCD00051831;AKOS015839599;DS-1060;LS-24257;Q7250469;5,5 dipropyl-(1H,3H,5H)-pyrimidine-2,4,6-trione

Chemical Property of 5,5-Dipropylbarbituric acid

Chemical Property:

• Melting Point: 146°C
• Refractive Index: 1.4550 (estimate)
• Boiling Point: °Cat760mmHg
• PKA: 7.92±0.10(Predicted)
• Flash Point: °C
• PSA: 75.27000
• Density: 1.09g/cm³
• LogP: 1.59660
• Water Solubility.: 0.6g/L(20 oC)
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 212.11609238
• Heavy Atom Count: 15
• Complexity: 271

Purity/Quality:

98%min ^*data from raw suppliers

5,5-DipropylbarbituricAcid ^*data from reagent suppliers

Safty Information:

• Safety Statements: S22:Do not inhale dust.; S24/25:Avoid contact with skin and eyes.

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCC1(C(=O)NC(=O)NC1=O)CCC

Technology Process of 5,5-Dipropylbarbituric acid

There total 23 articles about 5,5-Dipropylbarbituric 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: 23.0%

2,2-dipropyl-malonic acid diethyl ester (6065-63-0) + urea (57-13-6) → 5,5-dipropylbarbituric acid (2217-08-5)

Guidance literature:

With sodium ethanolate; In ethanol; for 12h; Heating;

DOI:10.1002/jps.2600771105

Reference yield:

2Ag(1+)*C10H10N2O3(2-)=Ag2C10H10N2O3 → 5,5-dipropylbarbituric acid (2217-08-5)

Guidance literature:

Multi-step reaction with 3 steps

1: 22 percent / benzene / 22 h / boiled

2: hydrogen / PdO / tetrahydrofuran

3: palladium paper / 0.08 h / 200 - 205 °C

With hydrogen; palladium; trimethyleneglycol; In tetrahydrofuran; benzene;

Reference yield:

1,3-bis-benzylsalicyloyl-5-diallylbarbituric acid (75565-51-4) → 5,5-dipropylbarbituric acid (2217-08-5)

Guidance literature:

Multi-step reaction with 2 steps

1: hydrogen / PdO / tetrahydrofuran

2: palladium paper / 0.08 h / 200 - 205 °C

With hydrogen; palladium; trimethyleneglycol; In tetrahydrofuran;

upstream raw materials:

bis(phenyl) carbonate

dimethyl 2,2-propylmalonamide

carbon oxide sulfide

dipropylmalonyl dichloride

Downstream raw materials:

N-<3-Propyl-pentanoyl>-harnstoff

Refernces

• 1、 Sladowska. "Synthesis and reactions of some N-mono- and N,N'-bis-salicyloyl derivatives of barbituric acid". . p. 447 - 456. Retrieved 2007/10/02.