Nilotinib N-Oxide

Base Information

• Chemical Name: Nilotinib N-Oxide
• CAS No.: 1246817-85-5
• Molecular Formula: C₂₈H₂₂F₃N₇O₂
• Molecular Weight: 545.524
• Mol file: 1246817-85-5.mol

Synonyms:Nilotinib N-Oxide;4-Methyl-N-[3-(4-Methyl-1H-iMidazol-1-yl)-5-(trifluoroMethyl)phenyl]-3-[[4-(3-pyridinyl-N-oxide)-2-pyriMidinyl]aMino]benzaMide

Chemical Property of Nilotinib N-Oxide

Chemical Property:

• PKA: 12.94±0.70(Predicted)
• PSA: 113.68000
• Density: 1.39±0.1 g/cm3(Predicted)
• LogP: 6.84630
• Storage Temp.: -20°C Freezer
• Solubility.: DMSO (Slightly, Heated), Methanol (Slightly, Heated)

Purity/Quality:

99%+, ^*data from raw suppliers

Nilotinib N-Oxide ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Uses: A metabolite of Nilotinib (N465300). A metabolite of Nilotinib (N465300). It is a COVID19-related research product.

Technology Process of Nilotinib N-Oxide

There total 11 articles about Nilotinib N-Oxide which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

3-amino-4-methylbenzoic acid ethyl ester (41191-92-8) → C28H22F3N7O2 (1246817-85-5)

Guidance literature:

Multi-step reaction with 5 steps

1: hydrogenchloride / ethanol

2: N,N-diethyl-N-isopropylamine / butan-1-ol / 140 °C

3: 3-chloro-benzenecarboperoxoic acid / dichloromethane

4: sodium hydroxide / ethanol; water

5: 2,4,6-tripropyl-1,3,5,2,4,6-trioxatriphosphinane-2,4,6-trioxide; triethylamine / N,N-dimethyl-formamide

With hydrogenchloride; N,N-diethyl-N-isopropylamine; 2,4,6-tripropyl-1,3,5,2,4,6-trioxatriphosphinane-2,4,6-trioxide; triethylamine; 3-chloro-benzenecarboperoxoic acid; sodium hydroxide; In ethanol; dichloromethane; water; N,N-dimethyl-formamide; butan-1-ol;

DOI:10.2533/chimia.2019.561

Reference yield:

3-(N,N-dimethylamino)-1-(pyridin-3-yl)prop-2-en-1-one (55314-16-4,75415-01-9,123367-26-0) → C28H22F3N7O2 (1246817-85-5)

Guidance literature:

Multi-step reaction with 4 steps

1: N,N-diethyl-N-isopropylamine / butan-1-ol / 140 °C

2: 3-chloro-benzenecarboperoxoic acid / dichloromethane

3: sodium hydroxide / ethanol; water

4: 2,4,6-tripropyl-1,3,5,2,4,6-trioxatriphosphinane-2,4,6-trioxide; triethylamine / N,N-dimethyl-formamide

With N,N-diethyl-N-isopropylamine; 2,4,6-tripropyl-1,3,5,2,4,6-trioxatriphosphinane-2,4,6-trioxide; triethylamine; 3-chloro-benzenecarboperoxoic acid; sodium hydroxide; In ethanol; dichloromethane; water; N,N-dimethyl-formamide; butan-1-ol;

DOI:10.2533/chimia.2019.561

Reference yield:

3-amino-p-toluic acid (2458-12-0) → C28H22F3N7O2 (1246817-85-5)

Guidance literature:

Multi-step reaction with 6 steps

1: sulfuric acid / 31 h / 75 °C

2: hydrogenchloride / ethanol

3: N,N-diethyl-N-isopropylamine / butan-1-ol / 140 °C

4: 3-chloro-benzenecarboperoxoic acid / dichloromethane

5: sodium hydroxide / ethanol; water

6: 2,4,6-tripropyl-1,3,5,2,4,6-trioxatriphosphinane-2,4,6-trioxide; triethylamine / N,N-dimethyl-formamide

With hydrogenchloride; N,N-diethyl-N-isopropylamine; sulfuric acid; 2,4,6-tripropyl-1,3,5,2,4,6-trioxatriphosphinane-2,4,6-trioxide; triethylamine; 3-chloro-benzenecarboperoxoic acid; sodium hydroxide; In ethanol; dichloromethane; water; N,N-dimethyl-formamide; butan-1-ol;

DOI:10.2533/chimia.2019.561

upstream raw materials:

methyl-3-pyridylketone

3-(N,N-dimethylamino)-1-(pyridin-3-yl)prop-2-en-1-one

3-amino-p-toluic acid

3-amino-4-methylbenzoic acid ethyl ester

Refernces