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Chemical Structure| 214045-85-9 Chemical Structure| 214045-85-9

Structure of 214045-85-9

Chemical Structure| 214045-85-9

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Product Details of [ 214045-85-9 ]

CAS No. :214045-85-9
Formula : C9H6FNO
M.W : 163.15
SMILES Code : O=C1NC=CC2=C1C=CC(F)=C2
MDL No. :MFCD09959716
InChI Key :VCCTUCDRIAEXLU-UHFFFAOYSA-N
Pubchem ID :45090802

Safety of [ 214045-85-9 ]

GHS Pictogram:
Signal Word:Warning
Hazard Statements:H302-H315-H319-H335
Precautionary Statements:P261-P305+P351+P338

Application In Synthesis of [ 214045-85-9 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 214045-85-9 ]

[ 214045-85-9 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 214045-85-9 ]
  • [ 214045-86-0 ]
YieldReaction ConditionsOperation in experiment
78% With hydrogenchloride; trichlorophosphate; In 1,4-dioxane; water; acetonitrile; at 50℃; 1 A) 1-CHLORO-6-FLUORO-ISOQUINOLINE 6-FLUORO-2H-ISOQUINOLIN-1-ONE (1.3 g, 7.97 MMOL) (for preparation, see PCT/GB02/00514 and WO 02/062816) is suspended in CH3CN (20mL) and then POCI3 (3.7 g, 23.9 MMOL). 4 N HO (2 mL) in dioxane (2 mL) is added dropwise. The resulting mixture is heated at 50C overnight with stirring. The reaction mixture is poured into a saturated NAHC03 SOLUTION and is extracted with ethyl acetate. The organic layer is concentrated to afford an orange solid (1.1 g, 78%). M+H+ = 181.8. 'H NMR (300 MHz) (CDC13) ; 8 7.42 (m, 2H), 8.26 (m, 3H).; 21A) 1-CHLORO-6-FLUORO-ISOQUINOLINE A solution of 6-FLUORO-2H-ISOQUINOLIN-1-ONE (PCT/GB02/00514 ; WO 02/062816) (1.3 g, 7.97 MMOL) and POC13 (3.7 g, 23.9 MMOL) in CH3CN (20 mL) and 4N HCI/dioxane (2 mL) is heated at 50C overnight. The reaction mixture is diluted with a NaHC03 solution and extracted with EtOAc. The organic layer is concentrated to afford an orange solid (1.1 g, 78%). M+H+=181. 8. H NMR (400 MHz, CDCL3)No. 7.42 (m, 2H), 8.26 (m, 3H).
 

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