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CAS No. : | 5599-70-2 | MDL No. : | MFCD18450171 |
Formula : | C14H20O10 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | DBDCPKPHHCECLZ-UHFFFAOYSA-N |
M.W : | 201.65 | Pubchem ID : | 12210469 |
Synonyms : |
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 13 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 0.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 60.81 |
TPSA : | 15.79 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -4.68 cm/s |
Log Po/w (iLOGP) : | 2.19 |
Log Po/w (XLOGP3) : | 4.01 |
Log Po/w (WLOGP) : | 3.97 |
Log Po/w (MLOGP) : | 3.37 |
Log Po/w (SILICOS-IT) : | 4.21 |
Consensus Log Po/w : | 3.55 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.3 |
Solubility : | 0.01 mg/ml ; 0.0000497 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -4.04 |
Solubility : | 0.0182 mg/ml ; 0.0000904 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -5.58 |
Solubility : | 0.00053 mg/ml ; 0.00000263 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 1.47 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302 | 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 |
---|---|---|
87.7% | With 1,3-bis(1-adamantyl)imidazolium tetrafluoroborate; N-chloro-succinimide; camphor-10-sulfonic acid In 1,4-dioxane at 25℃; for 24 h; | General procedure: A mixture of Acetylaniline (0.2 mmol), NCS (0.26 mmol), D-CSA (0.1 mmol) and 1,3-di(1-adamantl)imidazolium tetrafluoroborate (0.01 mmol) in dioxane (1 mL) wasstirred at room temperature (25 oC) under air atmosphere for 24h. The reactionmonitored by GC-MS. When the acetylaniline was consumed completely, the reactionmixture was quenched with saturated aq. NaHCO3 (4 mL). The resulting mixture wasextracted with EtOAc (4 mL x 3). The organic layer was washed with pure water (4ml x 3). The combined organic layer was dried over anhydrous Na2SO4, filtered andthe solvent was removed under reduced pressure to provide the crude product. Thepurification was performed by flash column chromatography on silica gel. |
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