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[ CAS No. 845301-93-1 ] {[proInfo.proName]}

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Chemical Structure| 845301-93-1
Chemical Structure| 845301-93-1
Structure of 845301-93-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 845301-93-1 ]

CAS No. :845301-93-1 MDL No. :MFCD23131255
Formula : C9H10BrFO2 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 249.08 Pubchem ID :-
Synonyms :

Safety of [ 845301-93-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 845301-93-1 ]

* 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.

  • Upstream synthesis route of [ 845301-93-1 ]
  • Downstream synthetic route of [ 845301-93-1 ]

[ 845301-93-1 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 845301-93-1 ]
  • [ 174671-46-6 ]
YieldReaction ConditionsOperation in experiment
60%
Stage #1: With n-butyllithium In tetrahydrofuran; hexanes at -78℃; for 0.833333 h;
Stage #2: With Triisopropyl borate In tetrahydrofuran; hexanes at 20℃; for 1.75 h;
Stage #3: With hydrogenchloride In tetrahydrofuran; hexanes; water at 30℃;
To a solution of 5b (73.2 g, 293 mmol) in dry THF (400 mL) was added n-butyllithium (1.6 M in hexanes; 200 mL) over 45 min at -78° C. under nitrogen atmosphere. Anion precipitated. After 5 min, (i-PrO)3B (76.0 mL, 330 mmol) was added over 10 min, and the mixture was allowed to warm to room temperature over 1.5 h. Water and 6 N HCl (55 mL) were added, and the solvent was removed under reduced pressure to about a half volume. The mixture was poured into ethyl acetate and water. The organic layer was washed with brine and dried over anhydrous Na2SO4. The solvent was removed under reduced pressure. To a solution of the residue in tetrahydrofuran (360 mL) was added 6 N HCl (90 mL), and the mixture was stirred at 30° C. overnight. The solvent was removed under reduced pressure to about a half volume. The mixture was poured into ethyl acetate and water. The organic layer was washed with brine and dried over anhydrous Na2SO4. The solvent was removed under reduced pressure, and the residue was treated with i-Pr2O/hexane to give 19b (26.9 g, 60percent) as a white powder: mp 118-120° C.; 1H NMR (300 MHz, DMSO-d6) δ (ppm) 4.95 (s, 2H), 7.15 (m, 1H), 7.24 (dd, J=9.7, 1.8 Hz, 1H), 7.74 (dd, J=8.2, 6.2 Hz, 1H), 9.22 (s, 1H); ESI-MS m/z 151 (M-H)-; HPLC purity 97.8percent; Anal (C7H6BFO2) C, H.
Reference: [1] Patent: US2007/265226, 2007, A1, . Location in patent: Page/Page column 59
[2] Journal of Medicinal Chemistry, 2006, vol. 49, # 15, p. 4447 - 4450
[3] Patent: US2007/286822, 2007, A1,
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