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Limited Quantity | USD 15-60 |
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CAS No. : | 1067-74-9 | MDL No. : | MFCD00009081 |
Formula : | C7H15O5P | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | CTSAXXHOGZNKJR-UHFFFAOYSA-N |
M.W : | 210.16 | Pubchem ID : | 66113 |
Synonyms : |
|
Chemical Name : | Methyl 2-(diethoxyphosphoryl)acetate |
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.86 |
Num. rotatable bonds : | 7 |
Num. H-bond acceptors : | 5.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 47.88 |
TPSA : | 71.64 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -7.49 cm/s |
Log Po/w (iLOGP) : | 1.95 |
Log Po/w (XLOGP3) : | 0.13 |
Log Po/w (WLOGP) : | 1.43 |
Log Po/w (MLOGP) : | 0.18 |
Log Po/w (SILICOS-IT) : | 0.14 |
Consensus Log Po/w : | 0.76 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -0.76 |
Solubility : | 36.3 mg/ml ; 0.173 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.19 |
Solubility : | 13.6 mg/ml ; 0.0645 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.45 |
Solubility : | 7.44 mg/ml ; 0.0354 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 3.71 |
Signal Word: | Danger | Class: | 9 |
Precautionary Statements: | P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P310-P330-P362+P364-P403+P233-P501 | UN#: | 3082 |
Hazard Statements: | H302-H315-H318-H335-H411 | Packing Group: | Ⅲ |
GHS Pictogram: |
* 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 |
---|---|---|
95% | Stage #1: With iodine; tris-(o-tolyl)phosphine In chloroform at 20℃; for 0.25 h; Inert atmosphere Stage #2: With 1H-imidazole In chloroform at 20 - 50℃; for 0.75 h; Inert atmosphere Stage #3: at 60℃; for 5 h; Inert atmosphere |
General procedure: TMSBr (90 L, 0.691 mmol) was added at r.t. to a solution of trimethyl phosphonoacetate (2; 50.3mg, 0.276 mmol) in anhydrous CH2Cl2 (0.55 mL). After stirring at r.t. for 5 h under argon,evaporation of the reaction mixture in vacuo gave methyl2-{bis[(trimethylsilyl)oxy]phosphoryl}acetate (4), which was used without further purification.Ph3P (181 mg, 0.691 mmol) and I2 (175 mg, 0.691 mmol) were added to a solution of 4 in anhydrous CHCl3 (1.8 mL) at r.t. under argon. After stirring at r.t. for 15 min under argon, imidazole(188 mg, 2.76 mmol) was added. The reaction mixture was stirred for 15 min at r.t. and then for 30min at 50 °C. Afterwards, 2,2,2-trifluoroethanol (79 l, 1.10 mmol) was added and the reactionmixture was stirred at 60 °C for 5 h. After filtration of the reaction mixture, the filtrate wasevaporated in vacuo to give a crude product 1, which was purified by column chromatography[Silica Gel PSQ 60B: n-hexane–EtOAc (2:1)] to afford 1 (82.3 mg, 94percent) as a colorless oil. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
98% | at 135℃; for 10 h; | A mixture of methyl chloroacetate (4.8 g, 44 mmol) and triethylphosphite (7.3 g, 44 mmol) was heated at 135 °C for 10 h. The mixture was allowed to cool to room temperature to afford the desired product, methyl 2-(diethylphosphoryl)acetate, in 98percent yield (6.2 g) as a mixture of rotamers. |
[ 1214741-14-6 ]
(S)-1-((R)-1-(3,5-Bis(trifluoromethyl)phenyl)ethoxy)-2-phenylbut-3-en-2-amine fumarate