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CAS No. : | 32018-96-5 | MDL No. : | MFCD16619159 |
Formula : | C13H17NO | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | BSBVJNUGGBQEPO-UHFFFAOYSA-N |
M.W : | 203.28 | Pubchem ID : | 12084828 |
Synonyms : |
|
Num. heavy atoms : | 15 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.46 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 65.15 |
TPSA : | 20.31 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) : | -5.95 cm/s |
Log Po/w (iLOGP) : | 2.44 |
Log Po/w (XLOGP3) : | 2.24 |
Log Po/w (WLOGP) : | 1.56 |
Log Po/w (MLOGP) : | 1.93 |
Log Po/w (SILICOS-IT) : | 2.64 |
Consensus Log Po/w : | 2.16 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.68 |
Solubility : | 0.429 mg/ml ; 0.00211 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.3 |
Solubility : | 1.01 mg/ml ; 0.00499 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.58 |
Solubility : | 0.0538 mg/ml ; 0.000265 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.69 |
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 |
---|---|---|
95% | With bis(1,5-cyclooctadiene)diiridium(I) dichloride; hydrogen; (R)-(+)-2,2’-bis(diphenylphosphino)6,6’-dimethoxy-1,1’biphenyl In tetrahydrofuran at 45℃; for 2 h; | Firstly the [Ir (COD) Cl]2(0.7g, 1mmol) and (R)-MEO-BiPhep (0.7g, 1 . 2mmol) suspended 200 ml of tetrahydrofuran, the reaction 2 hours, then added with 1-benzyl-4-methyl -2,6-dihydro-3-ketone piperidine (20.1g, 100mmol), temperature control 45 °C, hydrogen gas to the reaction solution, the control pressure is 5atm, thin layer monitoring after the reaction is complete. Adding saturated salt water washing, anhydrous sulfuric acid drying the organic phase, the organic phase concentrating, the residue is recrystallized with ethyl acetate, to obtain 1-benzyl-4-methyl-3-ketone piperidine 19.3g, yield 95.0percent, optical purity 99.5percent (HPLC method). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
89% | With trimethylsilyl trifluoromethanesulfonate; cyclohexanone In dichloromethane at -20℃; Inert atmosphere | The starting material 1-benzyl-4-methyl-1,2,3,6-tetrahydropyridine (187 mg) was dissolved in methylene chloride(10 mL) was added. A solution of trimethylsilyl trifluorosulfonate (1.1 g) in methylene chloride was added under a nitrogen atmosphere at -20 ° C. and a catalytic amount of cyclohexanone was added. The reaction was stirred and controlled to complete the reaction. Column chromatography gave Compound II. (89percent yield). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
61% | With bis(1,5-cyclooctadiene)diiridium(I) dichloride; (S)-3,5-di-tert-butyl-4-methoxyphenyl-(6,6’-dimethoxybiphenyl-2,2’-diyl)-bis(diphenylphosphine); hydrogen In methanol; dichloromethane at 20℃; for 18 h; | Procedure: MeNH3.OAc was formed by slowly adding MeNH2 (33 wtpercent EtOH) to a solution of dry acetic acid in toluene. Upon removal of the volatile components, a white hygroscopic salt was obtained. MeNH3.OAc was used as a reagent to convert ketone 2 into imine 3 in presence of the hydrogenation catalysts, acetic acid, and hydrogen. (1 .4eq/substrate 2) Same catalysts as described above tested with/without l2 in MeOH and in IPA. Hydrogenation conditions: Ir (0.001 mmol), I2 (0 or 0.002mmol), substrate 2 (0.05mmol), IPA or MeOH = 1 ml_, 50 bar H2, R.T., 18h. |
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