Dimethylphenobarbital

Base Information

• Chemical Name: Dimethylphenobarbital
• CAS No.: 730-66-5
• Molecular Formula: C14H16 N2 O3
• Molecular Weight: 260.293
• DSSTox Substance ID: DTXSID90223281
• Nikkaji Number: J105.477E
• Wikidata: Q83101717
• ChEMBL ID: CHEMBL1349710
• Mol file: 730-66-5.mol

Synonyms:1,3-dimethylphenobarbital;dimethylphenobarbital;dimethylphenobarbital, 138 (2-(13)C-1,3-(15))N2-labeled;N,N-dimethylphenobarbital

Chemical Property of Dimethylphenobarbital

Chemical Property:

• Vapor Pressure: 1.43E-05mmHg at 25°C
• Boiling Point: 366.8°C at 760 mmHg
• Flash Point: 153.2°C
• PSA: 57.69000
• Density: 1.192g/cm³
• LogP: 1.26060
• XLogP3: 2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 260.11609238
• Heavy Atom Count: 19
• Complexity: 389

Purity/Quality:

97% ^*data from raw suppliers

DIMETHYL PHENOBARBITAL 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Dimethylphenobarbital

There total 7 articles about Dimethylphenobarbital 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: 100.0%

methyl bromide (74-83-9) + phenobarbital (50-06-6) → 1,3-dimethylphenobarbital (730-66-5)

Guidance literature:

With sodium hydroxide; tetrabutylammomium bromide; In dichloromethane; at 40 ℃; for 3h;

Reference yield: 23.0%

2-thio-N,N'-dimethylphenobarbital (101938-70-9) → 1,3-dimethylphenobarbital (730-66-5)

Guidance literature:

In ethanol; at 22 ℃; Irradiation;

Reference yield:

5-ethyl-1-methyl-5-phenyl-2-thioxo-1,2-dihydropyrimidine-4,6(3H,5H)-dione (104169-72-4) → 1,3-dimethylphenobarbital (730-66-5)

Guidance literature:

Multi-step reaction with 2 steps

1: 38 percent / tetra-n-butyl ammonium bromide / CH₂Cl₂; H₂O / 48 h / 20 °C

2: 23 percent / ethanol / 22 °C / Irradiation

With tetrabutylammomium bromide; In ethanol; dichloromethane; water;

upstream raw materials:

diazomethane

diethyl ether

phenobarbital

methyl bromide

Downstream raw materials:

2-thio-N,N'-dimethylphenobarbital

Refernces

• 1、 Treston,Hooper. "N-Alkyl barbiturates. A series of compounds for the study of metabolic structure-activity relationships". . p. 1627 - 1629. Retrieved 2007/10/02.
• 2、 Vida,Hooker,Samour,Reinhard. "Anticonvulsants. IV. Metharbital and phenobarbital derivatives". . p. 1378 - 1381. Retrieved 2007/10/08.