Trifluorothymine - ≥98% , CAS No.54-20-6

CAS: 54-20-6 Cat. No.: T345159 Summenformel: C₅H₃F₃N₂O₂ Molekulargewicht: 180.09 EG-Nummer: 200-197-5 PubChem CID: 5899

GRADE & PURITY ≥98%

Synonyms

5-(trifluoromethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione | 5-Trifluoromethyluracil | 5-trifluoromethyl-uracil | 5-(Trifluoromethyl)uracil | 2,4-Dihydroxy-5-(Trifluoromethyl)pyrimidine | InChI=1/C5H3F3N2O2/c6-5(7,8)2-1-9-4(12)10-3(2)11/h1H,(H2,9,10,11,12

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyme

5-(trifluoromethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione | 5-Trifluoromethyluracil | 5-trifluoromethyl-uracil | 5-(Trifluoromethyl)uracil | 2,4-Dihydroxy-5-(Trifluoromethyl)pyrimidine | InChI=1/C5H3F3N2O2/c6-5(7,8)2-1-9-4(12)10-3(2)11/h1H,(H2,9,10,11,12

Spezifikationen & Reinheit

≥98%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥98%

Namen und Kennungen

Pubchem Sid

488179956

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488179956

Kanonisches Lächeln

C1=C(C(=O)NC(=O)N1)C(F)(F)F

IUPAC Name

5-(trifluoromethyl)-1H-pyrimidine-2,4-dione

InChIKey

LMNPKIOZMGYQIU-UHFFFAOYSA-N

INCHI

1S/C5H3F3N2O2/c6-5(7,8)2-1-9-4(12)10-3(2)11/h1H,(H2,9,10,11,12)

Isomere SMILES

C1=C(C(=O)NC(=O)N1)C(F)(F)F

RTECS

YR1750000

PubChem CID

5899

UN-Nummer

2811

Verpackungsgruppe

III

Molekulargewicht

180.09

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Diazines
      • Subclass Pyrimidines and pyrimidine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrimidones
• Alternative Parents: Hydropyrimidines Vinylogous amides Heteroaromatic compounds Ureas Lactams Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrimidone - Hydropyrimidine - Vinylogous amide - Heteroaromatic compound - Urea - Lactam - Azacycle - Hydrocarbon derivative - Alkyl halide - Alkyl fluoride - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Aromatic heteromonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as pyrimidones. These are compounds that contain a pyrimidine ring, which bears a ketone. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
• 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

Zugehörige Ziele (nicht menschlich)

TK Thymidine kinase (276 Activities)

Discover Target: TK

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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Schmelzpunkt (°C): 245-246° C (lit.)
• Molekulargewicht: 180.080 g/mol
• XLogP3: 0.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 180.015 Da
• Monoisotopic Mass: 180.015 Da
• Topological Polar Surface Area: 58.200 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 268.000
• 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

Häufig gestellte Fragen

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

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

The CAS Number is 54-20-6, the molecular formula is C5H3F3N2O2, and the molecular weight is 180.09 g/mol. InChIKey LMNPKIOZMGYQIU-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.