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1197377-47-1

1197377-47-1 Structure

1197377-47-1 Structure
IdentificationBack Directory
[Name]

4-(3-AMINO-1,2,4-TRIAZIN-6-YL)-2-FLUOROBENZONITRILE
[CAS]

1197377-47-1
[Synonyms]

(3-Amino-1,2,4-triazin-6-yl)-2-fluorobenzonitrile
4-(3-AMINO-1,2,4-TRIAZIN-6-YL)-2-FLUOROBENZONITRILE
Benzonitrile, 4-(3-amino-1,2,4-triazin-6-yl)-2-fluoro-
[Molecular Formula]

C10H6FN5
[MDL Number]

MFCD24642894
[MOL File]

1197377-47-1.mol
[Molecular Weight]

215.19
Chemical PropertiesBack Directory
[Boiling point ]

497.4±55.0 °C(Predicted)
[density ]

1.46±0.1 g/cm3 (20 ºC 760 Torr)
[pka]

2?+-.0.63(Predicted)
[InChI]

InChI=1S/C10H6FN5/c11-8-3-6(1-2-7(8)4-12)9-5-14-10(13)16-15-9/h1-3,5H,(H2,13,14,16)
[InChIKey]

JXQHTMHBDHVPDQ-UHFFFAOYSA-N
[SMILES]

C(#N)C1=CC=C(C2N=NC(N)=NC=2)C=C1F
Safety DataBack Directory
[Symbol(GHS) ]


GHS07
[Signal word ]

Warning
[Hazard statements ]

H317
[Precautionary statements ]

P261-P272-P280-P302+P352-P333+P313-P321-P363-P501
Hazard InformationBack Directory
[Uses]

4-(3-Amino-1,2,4-triazin-6-yl)-2-fluorobenzonitrile is a useful research chemical compound used in the preparation of salts of [(quinolinylmethyl)imidazotriazinyl]benzamide as tyrosine kinase inhibitors useful in the treatment of diseases.
[Synthesis]

4-(3-Amino-1,2,4-triazin-6-yl)-2-fluorobenzonitrile could be synthesize from the reaction of 6-bromo-1,2,4-triazin-3-amine with 2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile. A solution concluding these two compounds in 1,4-dioxane (1200 mL) was stirred before K2CO3 was added. The reaction mixture was degassed by bubbling with nitrogen before 1,1'-bis(diphenyl phosphine)ferrocene dichloropalladium(II) complex with dichloromethane (1:1) (Pd(dppf)2Cl2 was added. The resulting reaction mixture was degassed by bubbling with nitrogen and then heated at 86° C. After the reaction mixture was cooled to 0-5° C. 1,4-Dioxane was added before aqueous hydrochloric acid solution was added dropwise to adjust pH to 0.40-0.93. The mixture was stirred at for 30 min and filtered. The solid collected was stirred with 1,4-dioxane, and HCl added. Finally, after purification, product 4-(3-Amino-1,2,4-triazin-6-yl)-2-fluorobenzonitrile was obtained.
4-(3-Amino-1,2,4-triazin-6-yl)-2-fluorobenzonitrile
[Solubility in organics]

Very soluble in N,N-Dimethylformamide,Soluble in methanol,Sparingly soluble inglacial acetic acid, Very slightly soluble inchloroform, Practically insoluble in water.
[storage]

Keep in dark place,Inert atmosphere,Room temperature
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