1,3-Diethyl-2-thiobarbituric acid - ≥95% , CAS No.5217-47-0

CAS: 5217-47-0 Cat. No.: D474331 Fórmula: C₈H₁₂N₂O₂S Peso molecular: 200.26 Número CE: 226-010-7

GRADE & PURITY ≥95%

Synonyms

2-(2-(Dimethylamino)ethyl)pyridine | 1U6 | Z57354986 | 1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione | 1,3-Diethylthiobarbituric acid | 1.3-Diethyl-2-thiobarbituric acid | F87998 | NSC 158284 | 1,3-DIETHYL-2-THIOBARBITURICACID | BXB40M6A7W | SR-0100

Storage

Room temperature

Visão geral

Description

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.

Specifications

Sinónimos

2-(2-(Dimethylamino)ethyl)pyridine | 1U6 | Z57354986 | 1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione | 1,3-Diethylthiobarbituric acid | 1.3-Diethyl-2-thiobarbituric acid | F87998 | NSC 158284 | 1,3-DIETHYL-2-THIOBARBITURICACID | BXB40M6A7W | SR-0100

Especificações e pureza

≥95%

Condições de armazenamento de armazenamento

Room temperature

Pureza

≥95%

Nomes e identificadores

• Pubchem Sid: 504755324
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504755324
• Sorrisos canónicos: CCN1C(=O)CC(=O)N(C1=S)CC
• IUPAC Name: 1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
• InChIKey: SHBTUGJAKBRBBJ-UHFFFAOYSA-N
• INCHI: 1S/C8H12N2O2S/c1-3-9-6(11)5-7(12)10(4-2)8(9)13/h3-5H2,1-2H3
• SMILES isoméricas: CCN1C(=O)CC(=O)N(C1=S)CC
• WGK Alemanha: 3
• Peso molecular: 200.26
• Reaxy-Rn: 181376
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=181376&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Diazines
      • Subclass Pyrimidines and pyrimidine derivatives
        • Level5 Pyrimidones
          • Level6 Thiobarbituric acid derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Pyrimidones
• Direct Parent: Thiobarbituric acid derivatives
• Alternative Parents: Diazinanes 1,3-dicarbonyl compounds Thioureas Carboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Thiobarbiturate - 1,3-diazinane - 1,3-dicarbonyl compound - Thiourea - Carboxylic acid derivative - Azacycle - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Aliphatic heteromonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as thiobarbituric acid derivatives. These are organic compounds containing a 2-thioxodihydropyrimidine-4,6(1H,5H)-dione skeleton.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Alvos associados (humanos)

PLK1 Tchem Serine/threonine-protein kinase PLK1 (28605 Activities)

Discover Target: PLK1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Alvos associados (não humanos)

ddn Putative uncharacterized protein (49 Activities)

Discover Target: ddn

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: 1 M NaOH: soluble 50mg/mL, clear, colorless to light yellow
• Ponto de fusão (°C): 109-112 °C
• Peso molecular: 200.260 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 200.062 Da
• Monoisotopic Mass: 200.062 Da
• Topological Polar Surface Area: 72.700 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 241.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Perguntas frequentes

What is the purity of this product?

This product is supplied at ≥95% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 5217-47-0, the molecular formula is C8H12N2O2S, and the molecular weight is 200.26 g/mol. InChIKey SHBTUGJAKBRBBJ-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.