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CAS No. : | 1000931-04-3 | MDL No. : | MFCD08461249 |
Formula : | C16H23NO3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | HWNKSGVMOCONJS-UHFFFAOYSA-N |
M.W : | 277.36 | Pubchem ID : | 20664715 |
Synonyms : |
|
Num. heavy atoms : | 20 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.56 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 82.24 |
TPSA : | 49.77 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) : | -6.31 cm/s |
Log Po/w (iLOGP) : | 2.96 |
Log Po/w (XLOGP3) : | 2.37 |
Log Po/w (WLOGP) : | 2.39 |
Log Po/w (MLOGP) : | 2.18 |
Log Po/w (SILICOS-IT) : | 1.88 |
Consensus Log Po/w : | 2.36 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.01 |
Solubility : | 0.271 mg/ml ; 0.000976 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.06 |
Solubility : | 0.244 mg/ml ; 0.00088 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.98 |
Solubility : | 0.288 mg/ml ; 0.00104 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 3.09 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-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 |
---|---|---|
94% | Stage #1: at -30 - 25℃; for 16 h; Stage #2: With water; ammonium chloride In tetrahydrofuran |
According to Tetrahedron Lett., 1979, 17, 1503, to a stirred solution of phenylmagnesium chloride (0.753 mL, 1.51 mmol) and copper (I) iodide (0.0191 g, 0.100 mmol) in THF (3 mL) at -300C was added tert-butyl 7-oxa-3-aza- bicyclo[4.1.0]heptane-3-carboxylate (0.200 g, 1.00 mmol) in THF (1 mL) . The mixture was allowed to warm to room temperature and was stirred for 16 h. It was then quenched with saturated aqueous ammonium chloride and the mixture was extracted with AcOEt. The combined organic layers were dried (sodium sulfate) , filtered, and concentrated in vacuo to give tert-butyl 3-hydroxy-4-phenylpiperidine-l-carboxylate (0.261 g, 94percent) as an oil: 1H NMR (400 MHz, DMSO-d6) δ 1-49 (s, 9H), 1.76 (m, 3H), 2.50-2.78 (m, 3H), 3.70 (m, IH), 4.30 (bd, IH), 7.30 (m, 5H). |
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