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CAS No. : | 180160-97-8 | MDL No. : | MFCD16876099 |
Formula : | C13H17NO | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | SKFZSJIOAVSXCU-UHFFFAOYSA-N |
M.W : | 203.28 | Pubchem ID : | 15187050 |
Synonyms : |
|
Num. heavy atoms : | 15 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.54 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 63.87 |
TPSA : | 21.26 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.46 cm/s |
Log Po/w (iLOGP) : | 2.43 |
Log Po/w (XLOGP3) : | 1.52 |
Log Po/w (WLOGP) : | 1.35 |
Log Po/w (MLOGP) : | 2.02 |
Log Po/w (SILICOS-IT) : | 3.0 |
Consensus Log Po/w : | 2.06 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.35 |
Solubility : | 0.9 mg/ml ; 0.00443 mol/l |
Class : | Soluble |
Log S (Ali) : | -1.57 |
Solubility : | 5.41 mg/ml ; 0.0266 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -4.12 |
Solubility : | 0.0153 mg/ml ; 0.0000755 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.72 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H332-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 |
---|---|---|
64% | Stage #1: With trifluoroacetic acid In dichloromethane at 20℃; for 1 h; Stage #2: With sodium carbonate In dichloromethane; water |
Preparation 10: 3.4-Dihvdrospirorisochromene-1,4'-piperidine1Trifluoroacetic acid (15ml_) was added to a solution of the compound from preparation 7 (3.3g, 10.87mmol) in dichloromethane (15mL) and the reaction stirred at room temperature for 2 hours. The mixture was concentrated under reduced pressure, the residue re-dissolved in dichloromethane and basified to pH 8 using aqueous sodium carbonate solution. The layers were separated, the organic phase washed consecutively with water, sodium bicarbonate solution and brine, then dried over Na2SO4 and evaporated under reduced pressure. The residue was triturated with ether to afford the title compound as a solid, 1.35g, 64percent.1HNMR (DMSOd6, 400MHz) δ: 1.88 (m, 2H), 2.09 (m, 2H), 2.77 (t, 2H), 3.02 (m, 2H), 3.15 (m, 2H), 3.90 (t, 2H), 7.10-7.28 (m, 4H). LRMS : m/z APCI+ 204 [MH]+ |
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