Description

3-Chloro-5-((1,2-dihydro-2-oxo-4-(trifluoromethyl)-3-pyridinyl)oxy)benzonitrile (CAS No. 1155846-86-8) is a high-purity synthetic organic compound with the molecular formula C₁₃H₆ClF₃N₂O₂. This specialized chemical features a unique structural configuration, combining a chlorinated benzonitrile moiety with a trifluoromethyl-substituted dihydropyridinone ring via an ether linkage. As a key metabolite of Doravirine (M11), this compound is of significant interest in pharmaceutical research and development. We offer this product as a certified reference material with ≥95% purity (HPLC), supplied in amber vials under inert atmosphere to ensure stability. Ideal for analytical standards, metabolic studies, and medicinal chemistry applications, this compound is rigorously characterized by ¹H NMR, ¹³C NMR, LC-MS, and elemental analysis. Store at 2-8°C in a dry environment.

Properties

• CAS Number: 1155846-86-8
• Complexity: 547
• IUPAC Name: 3-chloro-5-[[2-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]oxy]benzonitrile
• InChI: InChI=1S/C13H6ClF3N2O2/c14-8-3-7(6-18)4-9(5-8)21-11-10(13(15,16)17)1-2-19-12(11)20/h1-5H,(H,19,20)
• InChI Key: HWTORHRJFMRBLG-UHFFFAOYSA-N
• Exact Mass: 314.0069896
• Molecular Formula: C13H6ClF3N2O2
• Molecular Weight: 314.64
• SMILES: C1=CNC(=O)C(=C1C(F)(F)F)OC2=CC(=CC(=C2)C#N)Cl
• Topological: 62.1
• Monoisotopic Mass: 314.0069896
• Synonyms: 3-chloro-5-((2-oxo-4-(trifluoromethyl)-1,2-dihydropyridin-3-yl)oxy)benzonitrile, Doravirine metabolite M11, 25T4FX9UFY, 3-chloro-5-{[2-oxo-4-(trifluoromethyl)-1,2-dihydropyridin-3-yl]oxy}benzonitrile, Benzonitrile, 3-chloro-5-[[1,2-dihydro-2-oxo-4-(trifluoromethyl)-3-pyridinyl]oxy]-, 3-Chloro-5-((2-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl)oxy)benzonitrile, 3-chloro-5-[[2-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]oxy]benzonitrile, 3-Chloro-5-((1,2-dihydro-2-oxo-4-(trifluoromethyl)-3-pyridinyl)oxy)benzonitrile, Benzonitrile, 3-chloro-5-((1,2-dihydro-2-oxo-4-(trifluoromethyl)-3-pyridinyl)oxy)-, 867-439-5, 1155846-86-8, 3-chloro-5-(2-oxo-4-(trifluoromethyl)-1,2-dihydropyridin-3-yloxy)benzonitrile, MFCD30185927, UNII-25T4FX9UFY, Doravirine pyridone intermediate, SCHEMBL2512033, SCHEMBL2575555, AKOS032949964, SB18024, DB-122663, CS-0056810, 3-chloro-5-{[2-hydroxy-4-(trifluoromethyl)pyridin-3-yl]oxy}benzonitrile

Application

This compound serves as a crucial reference standard for the quantification and identification of Doravirine metabolites in pharmacokinetic studies. Researchers utilize it in LC-MS/MS method development for therapeutic drug monitoring in HIV treatment regimens. The structural features make it valuable for investigating metabolic pathways of non-nucleoside reverse transcriptase inhibitors. Additionally, it finds use in analytical method validation for regulatory compliance in pharmaceutical quality control.

Safety and Hazards

GHS Hazard Statements

• Not Classified
• Reported as not meeting GHS hazard criteria by 4 of 4 companies. For more detailed information, please visit ECHA C&L website.

Hazard Classes and Categories

• Not Classified

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