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[ CAS No. 18945-81-8 ]

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2D
Chemical Structure| 18945-81-8
Chemical Structure| 18945-81-8
Structure of 18945-81-8 *Storage: {[proInfo.prStorage]}

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Product Details of [ 18945-81-8 ]

CAS No. :18945-81-8MDL No. :MFCD14584473
Formula : C5H2INS Boiling Point : 262.867°C at 760 mmHg
Linear Structure Formula :-InChI Key :N/A
M.W :235.05Pubchem ID :10857405
Synonyms :

Computed Properties of [ 18945-81-8 ]

TPSA : 52 H-Bond Acceptor Count : 2
XLogP3 : 2.3 H-Bond Donor Count : 0
SP3 : 0.00 Rotatable Bond Count : 0

Safety of [ 18945-81-8 ]

Signal Word:WarningClass:N/A
Precautionary Statements:P261-P280-P305+P351+P338UN#:N/A
Hazard Statements:H302-H312-H315-H319-H332-H335Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 18945-81-8 ]

  • Upstream synthesis route of [ 18945-81-8 ]
  • Downstream synthetic route of [ 18945-81-8 ]

[ 18945-81-8 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 1003-31-2 ]
  • [ 18945-81-8 ]
YieldReaction ConditionsOperation in experiment
88%
Stage #1: With 2,2,6,6-tetramethylpiperidinylmagnesium chloride lithium chloride complex In tetrahydrofuran at 25℃; for 2 h;
Stage #2: With iodine In tetrahydrofuran at 25℃; for 1 h;
General procedure: In a flame-dried flask flushed with nitrogen, the heterocyclic nitrile (1 mmol) wasdissolved in THF (1.5 mL). TMPMgCl·LiCl (1.0 M in THF, 1.8 mL, 1.8 mmol) wasadded dropwise at 25°C and the mixture was stirred for 2h (for substrate 1a, metalationwas best performed in 1 h). The completion of the metalation was checked by GC analysisof reaction aliquots quenched with a solution of I2 in dry THF. After that, a solution ofthe electrophile (2 mmol) in THF (2 mL) was added dropwise at 0°C and the reactionstirred for 1 hour at 25°C. The reaction mixture was quenched with sat. aq. NaHSO3 orNH4Cl solution (5 mL), extracted with ethyl acetate (3x15 mL) and dried over anhydrousMgSO4. After the filtration, solvent was evaporated in vacuo.
Reference: [1] Synlett, 2015, vol. 26, # 20, p. 2795 - 2800
[2] Tetrahedron Letters, 1995, vol. 36, # 27, p. 4883 - 4884
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