Structure of 16001-93-7
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The BI-3802 was designed by Boehringer Ingelheim and could be obtained free of charge through the Boehringer Ingelheim open innovation portal opnMe.com, associated with its negative control.
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CAS No. : | 16001-93-7 |
Formula : | C5H14O6P2 |
M.W : | 232.11 |
SMILES Code : | O=P(CP(OC)(OC)=O)(OC)OC |
MDL No. : | MFCD00014884 |
InChI Key : | XAVFZUKFLWOSOS-UHFFFAOYSA-N |
Pubchem ID : | 519206 |
GHS Pictogram: |
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Signal Word: | Warning |
Hazard Statements: | H315-H319-H335 |
Precautionary Statements: | P261-P305+P351+P338 |
* 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.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With diethylamine; | Compound 2 was prepared as described in J. Org. Chem. 1986, 51, 3488-3490.2 was obtained as a clear liquid in 74% overall yield. 1H NMR (400 MHz, CDCl3) delta 3.78-3.81 (m, 12H), 6.94-7.12 (m, 2H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
45% | With sodium iodide; In acetonitrile;Reflux; | Tetramethyl methylenebisphosphonate (120 g, 0.51 mol), Nal (308 g, 2 mol), chloromethyl pivalate (387 g, 2.5 mol) and acetonitrile (400 ml) were mixed and refluxed overnight. TLC (thin-layer chromatography) in EtOAc with 5 % methanol confirmed the formation of product. The reaction mixture was diluted with ether (1000 ml) and washed with water (2 x 1000 ml), dried with Na2S03and evaporated. The solid residue was washed with cold hexane and dried in vacuum to give 148 g (45 %) of X as a pale yellow solid. NM (500 MHz, CDCI3): d 5.73-5.63 (m, 8H), 2.65 (t, 2H), 1.22 (s, 36H);31P NM (500 MHz, CDCI3): d 18.61. |