Barbituric acid, 5-salicylidene-2-thio-

Base Information

• Chemical Name: Barbituric acid, 5-salicylidene-2-thio-
• CAS No.: 114370-98-8
• Molecular Formula: C11H8 N2 O3 S
• Molecular Weight: 248.262
• NSC Number: 98010
• UNII: Q4XY98ZG9U
• DSSTox Substance ID: DTXSID80150714
• Nikkaji Number: J1.999.810J
• ChEMBL ID: CHEMBL577932

Synonyms:114370-98-8;Barbituric acid, 5-salicylidene-2-thio-;Q4XY98ZG9U;5-Salicylidenebis(2-thiobarbituric acid);4,6(1H,5H)-Pyrimidinedione, dihydro-5-[(2-hydroxyphenyl)methylene]-2-thioxo-;NSC 98010;NSC-98010;5-(2-Hydroxybenzylidene)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione;4,6(1H,5H)-PYRIMIDINEDIONE, DIHYDRO-5-((2-HYDROXYPHENYL)METHYLENE)-2-THIOXO-;NSC98010;UNII-Q4XY98ZG9U;CHEMBL577932;SCHEMBL15421773;DTXSID80150714;STK796662;AKOS001597091;SDCCGMLS-0064656.P001;5-Salicylidene-2-thioxo-2,3-dihydropyrimidine-4,6(1H,5H)-dione

Chemical Property of Barbituric acid, 5-salicylidene-2-thio-

Chemical Property:

• Boiling Point: °Cat760mmHg
• Flash Point: °C
• Density: 1.56g/cm³
• XLogP3: 1.2
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 248.02556330
• Heavy Atom Count: 17
• Complexity: 384

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C(=C1)C=C2C(=O)NC(=S)NC2=O)O

Technology Process of Barbituric acid, 5-salicylidene-2-thio-

There total 4 articles about Barbituric acid, 5-salicylidene-2-thio- 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: 83.0%

4,6-dihydroxy-2-mercaptopyrimidine (504-17-6,157796-99-1,924832-30-4) + salicylaldehyde (90-02-8) → 5-[(2'-hydroxyphenyl)methylidene]-2-thioxodihydropyrimidine-4,6(1H,5H)-dione (114370-98-8)

Guidance literature:

With acetic acid; for 0.5h; Grinding;

Reference yield: 78.0%

4,6-dihydroxy-2-mercaptopyrimidine (504-17-6,157796-99-1,924832-30-4) + 2-methyl-benzyl alcohol (89-95-2) → 5-[(2'-hydroxyphenyl)methylidene]-2-thioxodihydropyrimidine-4,6(1H,5H)-dione (114370-98-8)

Guidance literature:

for 0.1h; Irradiation;

DOI:10.3987/COM-03-9957

Reference yield: 65.9%

→ 5-[(2'-hydroxyphenyl)methylidene]-2-thioxodihydropyrimidine-4,6(1H,5H)-dione (114370-98-8)

Guidance literature:

In ethanol; water; at 80 ℃; for 4h;

upstream raw materials:

4,6-dihydroxy-2-mercaptopyrimidine

salicylaldehyde

2-methyl-benzyl alcohol

Downstream raw materials:

5,5'-(Salicylidene)bis-(2-thiobarbituric acid)

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