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[ CAS No. 953421-72-2 ]

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Cat. No.: {[proInfo.prAm]}
2D
Chemical Structure| 953421-72-2
Chemical Structure| 953421-72-2
Structure of 953421-72-2 *Storage: {[proInfo.prStorage]}

Quality Control of [ 953421-72-2 ]

Related Doc. of [ 953421-72-2 ]

SDS

Product Details of [ 953421-72-2 ]

CAS No. :953421-72-2MDL No. :MFCD21604719
Formula : C9H5BrClN Boiling Point : -
Linear Structure Formula :-InChI Key :N/A
M.W :242.50Pubchem ID :-
Synonyms :

Computed Properties of [ 953421-72-2 ]

TPSA : - H-Bond Acceptor Count : -
XLogP3 : - H-Bond Donor Count : -
SP3 : - Rotatable Bond Count : -

Safety of [ 953421-72-2 ]

Signal Word:WarningClassN/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338UN#:N/A
Hazard Statements:H302-H315-H320-H335Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 953421-72-2 ]

  • Downstream synthetic route of [ 953421-72-2 ]

[ 953421-72-2 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 953421-72-2 ]
  • 4-(1-(7-chloroisoquinolin-4-yl)-1H-1,2,3-triazol-4-yl)benzoic acid [ No CAS ]
  • 2
  • [ 953421-72-2 ]
  • 4-azido-7-chloroisoquinoline [ No CAS ]
  • 3
  • [ 953421-72-2 ]
  • 7-chloroisoquinolin-4-amine [ No CAS ]
YieldReaction ConditionsOperation in experiment
88% With sodium azide; copper(II) sulfate heptahydrate; sodium carbonate; sodium L-ascorbate; L-proline; In water; N,N-dimethyl-formamide; at 85℃;Inert atmosphere; General procedure: Under argon atmospherethe appropriate bromo isoquinolin (1 eq.), L-proline (0.1 eq.), sodiumazide (1.3 eq.) and sodium carbonate (1.3 eq.)was dissolved ina 2:1 mixture of DMF and water. Subsequently, sodium ascorbate(1.3 eq.) and copper sulfate hepta hydrate (1 eq.) were added andthe reaction mixture was stirred over night at 85 C. After fullconversion (LCMS control) the mixture was cooled to room temperatureand EtOAc and sat. aqueous NaHCO3 solution were added.The mixture was extracted with EtOAc (3x), the combined organiclayers were dried over sodium sulfate and concentrated underreduced pressure to obtain the crude. The obtained products wereused as obtained without further purification.
  • 4
  • [ 953421-72-2 ]
  • [ 953421-73-3 ]
YieldReaction ConditionsOperation in experiment
With 3-chloro-benzenecarboperoxoic acid; In dichloromethane; at 20℃; <strong>[953421-72-2]4-bromo-7-chloroisoquinoline</strong> (3-6)(1 g, 4.12 mmol, 1.0 equiv.) was dissolved in anhydrous CH2Cl2 (8.2 mL) and treated with mCPBA (1.622 g, 9.40 mmol, 2.3 equiv.). The reaction mixture was stirred at room temperature, forming 3-7 as a white precipitate. Following dilution with Et2O, the solid was collected and used without further purification in the next step. LRMS m/z (M+H) 260.1 found, 259.9 required.
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