4-Hydroxy-6-(trifluoromethyl)pyrimidine-2-thiol

Name: 4-Hydroxy-6-(trifluoromethyl)pyrimidine-2-thiol
Brand: ChemScene
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CAS No. 368-54-7
Cat. No. CS-0042919
Purity≥97%
MDL No.MFCD00112978

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4-Hydroxy-6-(trifluoromethyl)pyrimidine-2-thiol|CS-0042919

Structure of 368-54-7

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General Information

CAS No. 368-54-7
Cat. No. CS-0042919
Purity ≥97%
MDL No. MFCD00112978
Storage Store at room temperature
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₅H₃F₃N₂OS
Molecular Weight None
Synonym(s) 4-Hydroxy-2-mercapto-6-(trifluoromethyl)pyrimidine
SMILES SC1=NC(C(F)(F)F)=CC(O)=N1

Description

4-Hydroxy-6-(trifluoromethyl)pyrimidine-2-thiol features a strategically positioned hydroxyl group and trifluoromethyl substituent that enhance solubility and electronic modulation. The thiol moiety enables direct conjugation in synthetic sequences, while the pyrimidine core provides robust stability under standard conditions. This compound serves as a key scaffold for bioactive heterocycles and functional materials.

Application

4-Hydroxy-6-(trifluoromethyl)pyrimidine-2-thiol serves as a versatile building block in medicinal chemistry, enabling the construction of heterocyclic scaffolds through nucleophilic substitution and metal-catalyzed coupling reactions. Its thiol functionality facilitates conjugation and derivatization, while the trifluoromethyl group enhances metabolic stability and lipophilicity. The compound exhibits bench stability and compatibility with standard purification methods, making it well-suited for iterative synthesis campaigns in API development.

Synthesis

Route1
- 17356-08-0
- 372-31-6
- ~61%
- In-stock
  
  368-54-7
References
- Khudina; Ivanova; Burgart; Slepukhin; Saloutin; Chupakhin; Kravchenko Russian Chemical Bulletin, 2013 , vol. 62, # 4 p. 1060 - 1065 Izvestiya Akademii Nauk. Seriya Khimicheskaya, 2013 , # 4 p. 1059 - 1064,6

Safety Information

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GHS Pictogram : N/A	GHS No : N/A
Signal Word : N/A	UN#: N/A
Class : N/A	Packing Group : N/A
Hazard Statements : N/A
Precautionary Statements : N/A

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Computational Chemistry Data

TPSA 46.01
LogP 1.4897
H_Acceptors 4
H_Donors 2
Rotatable_Bonds 0

Other Classifications

Building Blocks Functional Group Fluoride

Building Blocks Functional Group Mercaptan

Building Blocks Skeleton Aromatic heterocycle compounds Pyrimidine compounds

Key Words

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4-Hydroxy-6-(trifluoromethyl)pyrimidine-2-thiol

CAS No. 368-54-7

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