1,3-Diethyl-2-thiobarbituric acid

Base Information

• Chemical Name: 1,3-Diethyl-2-thiobarbituric acid
• CAS No.: 5217-47-0
• Deprecated CAS: 61732-60-3,1190104-61-0,2606824-87-5
• Molecular Formula: C8H12N2O2S
• Molecular Weight: 200.261
• Hs Code.: 29335400
• European Community (EC) Number: 226-010-7
• NSC Number: 158284
• UNII: BXB40M6A7W
• DSSTox Substance ID: DTXSID0022222
• Nikkaji Number: J68.143A
• Wikidata: Q27274941
• ChEMBL ID: CHEMBL2136061
• Mol file: 5217-47-0.mol

Synonyms:1,3-DETB;1,3-diethyl-2-thiobarbituric acid

Chemical Property of 1,3-Diethyl-2-thiobarbituric acid

Chemical Property:

• Appearance/Colour: off-white powder
• Vapor Pressure: 3.36E-12mmHg at 25°C
• Melting Point: 109-112 °C(lit.)
• Refractive Index: 1.67
• Boiling Point: 273.4 °C at 760 mmHg
• PKA: 5.48±0.20(Predicted)
• Flash Point: 119.2 °C
• PSA: 72.71000
• Density: 1.29g/cm³
• LogP: 0.24780
• Storage Temp.: Hormones
• Solubility.: 1 M NaOH: soluble50mg/mL, clear, colorless to light yellow
• XLogP3: 0.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 200.06194880
• Heavy Atom Count: 13
• Complexity: 241

Purity/Quality:

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

1,3-Diethyl-2-thiobarbituric acid 99% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): T
• Hazard Codes: T
• Statements: 25-43
• Safety Statements: 24/25-22-45-36/37

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCN1C(=O)CC(=O)N(C1=S)CC
• Uses: 1,3-Diethyl-2-thiobarbituric acid (DETBA) was used as coinitiator during the photopolymerization of dental materials. It was used as reagent in electrochemical oxidation of 3,4-dihydroxybenzoic acid to yield benzofuro[2,3-d]pyrimidine derivatives. It was used in DETBA assay for determination of nicotine metabolites in human urine by HPLC.

Technology Process of 1,3-Diethyl-2-thiobarbituric acid

There total 4 articles about 1,3-Diethyl-2-thiobarbituric 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: 96.0%

N,N'-diethylthiourea (105-55-5) + diethyl malonate (105-53-3) → N,N'-diethyl-2-thiobarbituric acid (5217-47-0)

Guidance literature:

With acetic anhydride; acetic acid; for 14h; Inert atmosphere; Reflux;

Reference yield:

C8H12N2O2S*H3N → N,N'-diethyl-2-thiobarbituric acid (5217-47-0)

Guidance literature:

at 100 - 175 ℃;

DOI:10.1016/j.poly.2015.05.048

Reference yield:

→ N,N'-diethyl-2-thiobarbituric acid (5217-47-0)

Guidance literature:

/BRN= 127305/;

DOI:10.1021/ja01155a095

upstream raw materials:

N,N'-diethylthiourea

diethyl malonate

Downstream raw materials:

1,3-diethyl-5-(3,5,5-trimethyl-2-cyclohexen-1-ylidene)-2-thiobarbituric acid

5-(4-(dimethylamino)benzylidene)-1,3-diethyl-2-thioxodihydropyrimidine-4,6(1H,5H)-dione

1,3-Diethyl-6-{[(E)-methylimino]-phenyl-methyl}-2-thioxo-2,3-dihydro-1H-pyrimidin-4-one

(1,3-Diethyl-6-oxo-2-thioxo-1,2,3,6-tetrahydro-pyrimidin-4-yl)-methylamino-phenyl-acetonitrile

Refernces

• 1、 Khan, Matee Ullah,Aslam, Misbah,Shahzad, Sohail Anjum,Khan, Zulfiqar Ali,Khan, Nazeer Ahmad,Ali, Muhammad,Naz, Sadia,Rahman, Jameel,Farooq, Umar. "Design and synthesis of thiobarbituric acid analogues as potent urease inhibitors". . . Retrieved 2021.
• 2、 -. "Compound with aggregation-induced emission property, and application thereof in field of surgical navigation". Paragraph 0051-0053; 0058. . Retrieved 2021/07/14.