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Friday, 17 July 2015

TAVABOROLE



TAVABOROLE
  • AN 2690
  • AN-2690
  • AN2690
  • UNII-K124A4EUQ3
5-Fluoro-1,3-dihydro-1-hydroxy-2,1-benzoxaborole
5-Fluoro-2,1-benzoxaborol-1(3H)-ol;
1,3-Dihydro-5-fluoro-1-hydroxy-2,1-benzoxaborole
MOLECULAR FORMULA C7H6BFO2
MOLECULAR WEIGHT 151.9
SPONSOR Anacor Pharmaceuticals, Inc.
CAS REGISTRY NUMBER 174671-46-6Fine
Mp 118-120° C…..US20070265226
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)



SEE AT     http://orgspectroscopyint.blogspot.in/2015/07/tavaborole.html

COSY NMR PREDICT
COSY NMR prediction (14)


1H NMR PREDICTYou do not buy
Predict 1H proton NMR spectra (11)
Predict 1H proton NMR spectra VALUES
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13 C NMR PREDICTStock market
Predict 13C carbon NMR spectra (8)
Predict 13C  proton NMR spectra VALUES

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PATENT
US20050261277
PREPARATION 13 5-Fluoro-3H-benzo[c][1,2)oxaborol-1-ol
Figure US20050261277A1-20051124-C00027
Dissolve 1-bromo-2-(1-ethoxy-ethoxymethyl)-4-fluoro-benzene(5.4 g, 19.5 mmol) in dry THF (100 mL) and cool to −78° C. under nitrogen. Add butyl lithium (2.5M in Hexanes, 10.2 mL, 25.4 mmol) dropwise at −78° C. Upon complete addition, stir the reaction at −78° C. for 10 minutes and then add trimethyl borate (4.4 mL, 39 mmol) and warm the reaction to room temperature. Pour the reaction into 1N HCl (100 mL) and stir for 1 hour. Extract the biphasic mixture with ether three times. Dry the combined organic layers with sodium sulfate, filter and concentrate in vacuo. Triturate the oily residue with cold hexanes to yield 2.1 g (70%) of the title compoud as a white solid.
1H NMR (d6-DMSO)
9.18 (s, 1H),
7.70 (dd, J=8.2, 5.8 Hz, 1H),
7.20 (dd, J=9.5, 2.7 Hz, 1H),
7.11 (m, 1H), 4.92 (s, 1H).
…………………http://orgspectroscopyint.blogspot.in/2015/07/tavaborole.html





SEE AT http://orgspectroscopyint.blogspot.in/2015/07/tavaborole.html

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