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CAS No. : | 1253799-29-9 | MDL No. : | MFCD28142365 |
Formula : | C35H30FNO3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | VRXGVVAMXZXKNA-UHFFFAOYSA-N |
M.W : | 531.62 | Pubchem ID : | 71739305 |
Synonyms : |
|
Chemical Name : | Phenyl 2-(benzyloxy)-3-(dibenzylamino)-5-fluoro-6-methylbenzoate |
Num. heavy atoms : | 40 |
Num. arom. heavy atoms : | 30 |
Fraction Csp3 : | 0.11 |
Num. rotatable bonds : | 11 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 156.93 |
TPSA : | 38.77 Ų |
GI absorption : | Low |
BBB permeant : | No |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -3.6 cm/s |
Log Po/w (iLOGP) : | 4.73 |
Log Po/w (XLOGP3) : | 8.37 |
Log Po/w (WLOGP) : | 8.1 |
Log Po/w (MLOGP) : | 6.64 |
Log Po/w (SILICOS-IT) : | 7.97 |
Consensus Log Po/w : | 7.16 |
Lipinski : | 2.0 |
Ghose : | None |
Veber : | 1.0 |
Egan : | 1.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.17 |
Log S (ESOL) : | -8.24 |
Solubility : | 0.00000307 mg/ml ; 0.0000000058 mol/l |
Class : | Poorly soluble |
Log S (Ali) : | -9.05 |
Solubility : | 0.000000473 mg/ml ; 0.0000000009 mol/l |
Class : | Poorly soluble |
Log S (SILICOS-IT) : | -12.9 |
Solubility : | 0.0000000001 mg/ml ; 0.0 mol/l |
Class : | Insoluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 3.0 |
Synthetic accessibility : | 3.88 |
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 |
---|---|---|
80% | Stage #1: With N-ethyl-N,N-diisopropylamine In 1-methyl-pyrrolidin-2-one at 100℃; for 18 h; Inert atmosphere Stage #2: With triethylamine In 1-methyl-pyrrolidin-2-one; water at 8℃; for 0.166667 h; Inert atmosphere |
To a solution of 500 g of compound 66 in 4.25 L N-methylpyrolidinone was added N,N-diisopropyIethylamine (620 ml) followed by BnBr (425 mL, 2.5 equiv.). The mixture was heated at 100 0C for 18 h then cooled to 8 0C and treated over 10 min with 25percent w/w aqueous triethyl amine aqueous. The mixture was allowed to stir for 25 minutes at ambient temperature before being cooled to 15 0C adding water (10 L) over ca. 3 hours to precipitate product. The obtained pale colored suspension was filtered then washed with 2 L water and dried. The crude product (750 g) was then dissolved in 4.1 L toluene and filtered through silica gel to give 762 g of a yellow solid that was recrystallized from acetone/heptane to afford 606 g of desired compound 67 (80percent yield) obtained as an off-white solid: 1H NMR (400 MHz, CDCl3) δ 7.48-7.03 (m, 20 H), 6.60 (d, J= 1 1.5 Hz, 1 H), 5.31 (s, 2H), 4.33 (s, 4 H), 2.30 (s, 3H). |
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