Allobarbital

Base Information

• Chemical Name: Allobarbital
• CAS No.: 52-43-7
• Molecular Formula: C10H12 N2 O3
• Molecular Weight: 208.217
• European Community (EC) Number: 200-140-4
• NSC Number: 9324
• UNII: 8NT43GG2HA
• DSSTox Substance ID: DTXSID9022572
• Nikkaji Number: J4.549G
• Wikipedia: Allobarbital
• Wikidata: Q418905
• NCI Thesaurus Code: C76522
• Metabolomics Workbench ID: 154371
• ChEMBL ID: CHEMBL267719
• Mol file: 52-43-7.mol

Synonyms:5,5-diallylbarbituric acid;allobarbital;allobarbitone;diallyl barbituric acid;diallylbarbital;diallylbarbituric acid;diallylmal

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Chemical Property of Allobarbital

Chemical Property:

• Vapor Pressure: 0.00142mmHg at 25°C
• Melting Point: 171-173°
• Refractive Index: 1.4830 (estimate)
• Boiling Point: °Cat760mmHg
• PKA: 7.67±0.10(Predicted)
• Flash Point: °C
• PSA: 75.27000
• Density: 1.126g/cm³
• LogP: 1.14860
• Storage Temp.: 2-8°C
• Water Solubility.: 1.77g/L(25 oC)
• XLogP3: 1
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 208.08479225
• Heavy Atom Count: 15
• Complexity: 315

Purity/Quality:

Safty Information:

• Pictogram(s): See Barbiturate.
• Hazard Codes: T
• Statements: 25
• Safety Statements: 45

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C=CCC1(C(=O)NC(=O)NC1=O)CC=C
• Uses: Allobarbital is a barbiturate derivative that is primarily used as an anticonvulsant. Allobarbital also shows hypnotic activity and is used to boost the activity of analgesic drugs. Studies show that Allobarbital is an effective promoters of hepatocarcinogenesis. Allobarbital is a Controlled Substance.
• Therapeutic Function: Sedative, Hypnotic

Technology Process of Allobarbital

There total 6 articles about Allobarbital 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: 74.0%

diallylmalonic acid diethyl ester (3195-24-2) + urea (57-13-6) → 5,5-diallylbarbituric acid (52-43-7)

Guidance literature:

With sodium ethanolate; In ethanol; at 80 ℃; for 16h; Inert atmosphere;

DOI:10.1002/anie.201708354

Reference yield: 57.0%

BARBITURIC ACID (67-52-7,944357-77-1) + allyl bromide (106-95-6) → 5,5-diallylbarbituric acid (52-43-7)

Guidance literature:

BARBITURIC ACID; With N-benzyl-N,N,N-triethylammonium chloride; potassium carbonate; In chloroform;

allyl bromide; In chloroform; at 20 ℃;

DOI:10.1016/j.bmcl.2004.12.034

Reference yield:

diallyl-malonic acid diamide (412341-48-1) → 5,5-diallylbarbituric acid (52-43-7)

Guidance literature:

With sodium hydroxide; ammonia; Diethyl carbonate;

DOI:10.1021/jo01083a006

upstream raw materials:

BARBITURIC ACID

ethanol

sodium acetate

allyl bromide

Downstream raw materials:

5,5-diallyl-1-heptyl-barbituric acid

4-dimethylamino-1,5-dimethyl-2-phenyl-1,2-dihydro-pyrazol-3-one; compound with 5,5-diallyl-barbituric acid

5,5-diallyl-1-benzyl-pyrimidine-2,4,6-trione

5,5-diallyl-1,3-bis-(4-nitro-benzyl)-pyrimidine-2,4,6-trione

Refernces

• 1、 Kotha, Sambasivarao,Deb, Ashoke Chandra. "Design and synthesis of spiro-heterocycles by ring-closing metathesis". . p. 1120 - 1134. Retrieved 2008/12/23.
• 2、 Arai,Tamura,Kawai,Nakajima. "A novel electrochemical synthesis of ureides from esters". . p. 3117 - 3118. Retrieved 2007/10/02.