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CAS No. : | 86770-76-5 | MDL No. : | MFCD21609490 |
Formula : | C15H25NO4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | IYODTXXMZZZHEJ-UHFFFAOYSA-N |
M.W : | 283.36 | Pubchem ID : | 57915821 |
Synonyms : |
|
Num. heavy atoms : | 20 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.6 |
Num. rotatable bonds : | 13 |
Num. H-bond acceptors : | 5.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 76.91 |
TPSA : | 62.94 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -7.89 cm/s |
Log Po/w (iLOGP) : | 3.24 |
Log Po/w (XLOGP3) : | 0.19 |
Log Po/w (WLOGP) : | 1.06 |
Log Po/w (MLOGP) : | 0.37 |
Log Po/w (SILICOS-IT) : | 2.6 |
Consensus Log Po/w : | 1.49 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 1.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.08 |
Solubility : | 23.5 mg/ml ; 0.0831 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.07 |
Solubility : | 24.1 mg/ml ; 0.0851 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -4.64 |
Solubility : | 0.00651 mg/ml ; 0.000023 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.53 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H319 | 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 |
---|---|---|
91% | Stage #1: With triphenylphosphine In tetrahydrofuran at 0 - 20℃; for 10 h; Stage #2: With water In tetrahydrofuran for 10 h; |
To a stirred solution of azide 23 (55.2 g, 178.4 mmol) in dry tetrahydrofiiran(700 mL) at 0 0C was added triphenyl phosphine (59.7, 227.7 mmol) and the resulted mixture was stirred at rt. for 1O h. Water (5.8 mL, 323.4 mmol) then added to hydrolysis the intermediate phosphorous adduct. After 1O h, the reaction mixture was diluted with water (1000 mL) and washed with toluene (200 mL, twice). Evaporation of the aqueous phase yielded the product (50.6 g, 91percent yield). 1HNMR (400 MHz, CD3OD) δ 7.21-7.29 (m, 5H)7 4.51 (s, 2H), 3.55-3.64 (m, 12H)5 3.43 (t, J= 5.2 Hz, 2H), 2.78 (t, J= 5.2 Hz, 2H). |
67% | With triphenylphosphine In tetrahydrofuran; water at 20℃; for 16 h; Inert atmosphere | General procedure: Triphenylphosphine (2 equiv.) andwater (1.5 equiv.) were addedto a stirred solution of azide (1 equiv.) in THF (25 mL) under nitrogen.The reaction was stirred under nitrogen for 16 h. The reactionmixture was concentrated in vacuo, to afford a yellow oil,which was then purified by flash chromatography. |
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