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CAS No. : | 1092693-73-6 | MDL No. : | MFCD26743594 |
Formula : | C13H20F2O4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | ADENAGIXOIHEFR-UHFFFAOYSA-N |
M.W : | 278.29 | Pubchem ID : | 59863855 |
Synonyms : |
|
Num. heavy atoms : | 19 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.69 |
Num. rotatable bonds : | 8 |
Num. H-bond acceptors : | 6.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 66.88 |
TPSA : | 52.6 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.45 cm/s |
Log Po/w (iLOGP) : | 3.18 |
Log Po/w (XLOGP3) : | 3.59 |
Log Po/w (WLOGP) : | 3.7 |
Log Po/w (MLOGP) : | 2.56 |
Log Po/w (SILICOS-IT) : | 3.0 |
Consensus Log Po/w : | 3.21 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.3 |
Solubility : | 0.14 mg/ml ; 0.000502 mol/l |
Class : | Soluble |
Log S (Ali) : | -4.38 |
Solubility : | 0.0116 mg/ml ; 0.0000416 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -2.75 |
Solubility : | 0.497 mg/ml ; 0.00179 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 3.14 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H315-H319-H335 | Packing Group: | N/A |
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 |
---|---|---|
58% | With triethylamine In chloroform; water | EXAMPLE 6 Production of 1-(t-butoxycarbonyl)-1,1-difluoro-2-butyl methacrylate, methacrylate (2), Represented by the Following Formula A 25 mL reactor was charged with 1.50 g (5.6 mmol) of t-butyl 2,2-difluoro-3-hydroxypentanoate and 15 mL of chloroform, 10 mg of NONFLEX MBP, 1.17 g (11.2 mmol, 2 eq) of methacrylic chloride, and 0.87 g (8.6 mmol, 1.5 eq) of triethylamine, followed by stirring at 55° C. for 24 hr. Then, 15 mL of water was added, followed by extraction with chloroform one time. The obtained organic layer was washed with saturated sodium hydrogencarbonate and water, followed by removal of water with magnesium sulfate. After conducting filtration, chloroform was distilled off, thereby obtaining 1.57 g of the target 1-(t-butoxycarbonyl)-1,1-difluoro-2-butyl methacrylate. Upon this, purity was 58percent, and yield was 58percent. The property of 1-(t-butoxycarbonyl)-1,1-difluoro-2-butyl methacrylate was as follows. 1H NMR (CDCl3) δ 6.15 (s, 1H; methylene), 5.62 (m, 1H; methylene), 5.36 (m, 1H; CH-O), 1.93 (s, 3H; CH3), 1.78 (m, 2H; CH2), 1.46 (s, 3H; CH3), 0.95 (t, J=7.6 Hz, 3H; CH3) 19F NMR (CDCl3) d -113.15 (dd, J=7.3 Hz, 261 Hz, 1F), -120.17 (dd, J=14.6 Hz, 261 Hz, 1F) |
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