104960-49-8

Basic information

• Product Name: 2-MERCAPTO-6-PHENYL-4-(TRIFLUOROMETHYL)NICOTINONITRILE
• Synonyms: 2-MERCAPTO-6-PHENYL-4-(TRIFLUOROMETHYL)NICOTINONITRILE;2-MERCAPTO-6-PHENYL-4-(TRIFLUOROMETHYL)PYRIDINE-3-CARBONITRILE;3-CYANO-6-PHENYL-4-(TRIFLUOROMETHYL)PYRIDINE-2-THIOL;AKOS BBS-00000393;3-Cyano-6-phenyl-4-(trifluoromethyl)pyridine-2-thiol 97%;3-Cyano-6-phenyl-4-(trifluoromethyl)pyridine-2-thiol97%
• CAS NO: 104960-49-8
• Molecular Formula: C₁₃H₇F₃N₂S
• Molecular Weight: 280.27
• Mol File: 104960-49-8.mol
• Article Data: 3

Chemical Properties

• Melting Point: 181 °C
• Boiling Point: 316.9°C at 760 mmHg
• Flash Point: 145.5°C
• Appearance: /
• Density: 1.43g/cm³
• Vapor Pressure: 0.000398mmHg at 25°C
• Refractive Index: 1.607
• PKA: 5.82±0.70(Predicted)
• CAS DataBase Reference: 2-MERCAPTO-6-PHENYL-4-(TRIFLUOROMETHYL)NICOTINONITRILE(CAS DataBase Reference)
• NIST Chemistry Reference: 2-MERCAPTO-6-PHENYL-4-(TRIFLUOROMETHYL)NICOTINONITRILE(104960-49-8)
• EPA Substance Registry System: 2-MERCAPTO-6-PHENYL-4-(TRIFLUOROMETHYL)NICOTINONITRILE(104960-49-8)

Safety Data

• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36/37/39
• Hazardous Substances Data: 104960-49-8(Hazardous Substances Data)

Usage

General Description

2-MERCAPTO-6-PHENYL-4-(TRIFLUOROMETHYL)NICOTINONITRILE is a chemical compound with the molecular formula C15H9F3N2S. It is a derivative of nicotinonitrile and contains a trifluoromethyl group, a phenyl group, and a mercapto group attached to the 6th carbon atom. 2-MERCAPTO-6-PHENYL-4-(TRIFLUOROMETHYL)NICOTINONITRILE is commonly used in organic synthesis and pharmaceutical research due to its ability to act as a key intermediate in the preparation of various heterocyclic compounds. It possesses potential pharmacological activities and has been studied for its antifungal and anti-inflammatory properties. Additionally, it is also used as a building block in the synthesis of various drugs and agrochemicals.

InChI:InChI=1/C13H7F3N2S/c14-13(15,16)10-6-11(8-4-2-1-3-5-8)18-12(19)9(10)7-17/h1-6H,(H,18,19)

Upstream product

• 98-86-2 acetophenone 
• 3335-44-2 2-oxo-6-phenyl-4-(trifluoromethyl)-1,2-dihydropyridine-3-carbonitrile 
• 114084-91-2 4-trifluoromethyl-6-phenyl-2-chloro-3-cyanopyridine 
• 7357-70-2 Cyanothioacetamide 
• 82959-36-2 1-benzoyl-2-(1-morpholino)-3,3,3-trifluoro-1-propene 
• 326-06-7 1-Phenyl-4,4,4-trifluorobutane-1,3-dione 

Downstream Products

• 159717-92-7 C₁₆H₁₀F₃N₅S 
• 159717-83-6 C₁₆H₁₀F₃N₅S 
• 104960-62-5 2-methyl-9-trifluoromethyl-7-phenylpyrido[2',3':5,4]thieno[3,2-d]-4(3H)-pyrimidone 
• 1581726-08-0 C₁₇H₁₂F₃NO₂S 
• 1581726-22-8 C₁₅H₈F₃NO₂S 
• 827010-27-5 C₁₇H₁₄F₃N₃OS 
• 400863-50-5 3-amino-6-phenyl-4-trifluoromethylthieno[2,3-b]pyridine-2-carboxylic acid diethylamide 
• 400863-51-6 (3-amino-6-phenyl-4-trifluoromethylthieno[2,3-b]pyridin-2-yl)morpholin-4-ylmethanone 
• 1581726-24-0 C₂₄H₂₅F₃N₄O₃S 
• 1581726-25-1 C₁₉H₁₇F₃N₄OS 
• 1581726-26-2 C₂₀H₁₆F₃N₃O₂S 
• 352024-84-1 C₂₀H₁₈F₃N₃OS 
• 827008-47-9 (3-amino-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl)(4-methylpiperazin-1-yl)methanone 
• 1581726-27-3 C₁₉H₁₆F₃N₃OS₂ 

Relevant articles and documents

Discovery and structure-activity relationships study of novel thieno[2,3-b]pyridine analogues as hepatitis C virus inhibitors

Current treatment for hepatitis C is barely satisfactory, there is an urgent need to develop novel agents for combating hepatitis C virus infection. This study discovered a new class of thieno[2,3-b]pyridine derivatives as HCV inhibitors. First, a hit compound characterized by a thienopyridine core was identified in a cell-based screening of our privileged small molecule library. And then, structure activity relationship study of the hit compound led to the discovery of several potent compounds without obvious cytotoxicity in vitro (12c, EC50 = 3.3 μM, SI >30.3, 12b, EC50 = 3.5 μM, SI >28.6, 10l, EC50 = 3.9 μM, SI >25.6, 12o, EC 50 = 4.5 μM, SI >22.2, respectively). Although the mechanism of them had not been clearly elucidated, our preliminary optimization of this class of compounds had provided us a start point to develop new anti-HCV agents.

CYCLIZATION OF NITRILES. XVIII. SYNTHESIS AND SOME TRANSFORMATIONS OF 6-ARYL-4-TRIFLUOROMETHYL-3-CYANO-2(1H)-PYRIDINETHIONES

The reaction of 3-benzoyl- and 3-(2-thenoyl)-1,1,1-trifluoroacetone and also of 1-benzoyl- and 1-(2-thenoyl)-2-(1-morpholino)-3,3,3-trifluoro-1-propenes with cyanothioacetamide provides a convenient method for the production of 6-phenyl- and 6-(2-thienyl)-4-trifluoromethyl-3-cyano-2(1H)-pyridine thiones, which are used in the synthesis of substituted 3-aminothienopyridines and other condensed heterocyclic systems.