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CAS No. : | 38446-95-6 | MDL No. : | MFCD08061192 |
Formula : | C11H18O3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | HYNBSBAWGATECV-UHFFFAOYSA-N |
M.W : | 198.26 | Pubchem ID : | 14940589 |
Synonyms : |
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.82 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 54.4 |
TPSA : | 43.37 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.63 cm/s |
Log Po/w (iLOGP) : | 2.41 |
Log Po/w (XLOGP3) : | 1.24 |
Log Po/w (WLOGP) : | 2.09 |
Log Po/w (MLOGP) : | 1.49 |
Log Po/w (SILICOS-IT) : | 2.23 |
Consensus Log Po/w : | 1.89 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.65 |
Solubility : | 4.41 mg/ml ; 0.0223 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.75 |
Solubility : | 3.54 mg/ml ; 0.0178 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.11 |
Solubility : | 1.54 mg/ml ; 0.00778 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.09 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | 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 |
---|---|---|
58% | at 20℃; for 4 h; Cooling with ice | To an ice-cold solution of intermediate 7 (5.0 g, 35 mmol) in pyridine (19 mL) and f-BuOH (27 mL) was added POCI3 (4.7 mL, 50.6 mmol). The reaction mixture was warmed up to room temperature and stirred for 4 hr. The crude mixture was poured into ice water and extracted with EtOAc. The organic layer was washed with brine, dried over Na2S04, filtered and concentrated under reduced pressure to give intermediate 8 (4.0 g, 58percent yield) which was used in the next step without further purification. H NMR (400 MHz, CDCI3) 5 2.66 (tt, J = 9.6, 3.9 Hz, 1 H), 2.48 (dt, J = 14.8, 5.4 Hz, 2H), 2.36 (m, 2H), 2.18 (ddd, J = 14.1 , 8.7, 4.4 Hz, 2H), 2.01 (dtd, J = 14.4, 9.5, 4.8 Hz, 2H), 1.48 (s, 9H). LC/MS: m/z calculated 198.3, found 199.1 (M + 1)+. |
58% | at 0 - 20℃; for 4 h; | To an ice-cold solution of intermediate 21 (5.0 g, 35 mmol) in pyridine (19 mL) and f-BuOH (27 mL) was added POCI3 (4.7 mL, 50.6 mmol). The reaction mixture was warmed up to room temperature and stirred for 4 hr. The crude mixture was poured into ice water and extracted with EtOAc. The organic layer was washed with brine, dried over Na2S04, filtered and concentrated under reduced pressure to give intermediate 22 (4.0 g, 58percent yield) which was used in the next step without further purification. H NMR (400 MHz, CDCI3) 5 2.66 (tt, J = 9.6, 3.9 Hz, 1 H), 2.48 (dt, J = 14.8, 5.4 Hz, 2H), 2.36 (m, 2H), 2.18 (ddd, J = 14.1 , 8.7, 4.4 Hz, 2H), 2.01 (dtd, J = 14.4, 9.5, 4.8 Hz, 2H), 1.48 (s, 9H). LC/MS: m/z calculated 198.3, found 199.1 (M + 1)+. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
47% | Stage #1: With sodium tris(acetoxy)borohydride; acetic acid In tetrahydrofuran at 0 - 20℃; for 3.25 h; Stage #2: With sodium hydrogencarbonate In tetrahydrofuran; water; ethyl acetate |
Preparation 31 tert-butyl 4-[(4-cyanophenyl)amino]piperidine-1-carboxylate To a mixture of 4-aminobenzonitrile (0.5g, 4.23mmol) and tert-butyl 4-oxocyclohexanecarboxylate (1.26g, 6.35mmol) in THF (5ml) at 0°C was added acetic acid (0.5ml, 8.5mmol) and sodium triacetoxyborohydride (1.35g, 6.35mmol). The mixture was stirred at this temperature for 15min and at room temperature for 3h. Ethyl acetate and 5percent solution of NaHCO3 were added and the organic layer separated, washed with water, brine and dried over magnesium sulphate. The solvent was concentrated and the residue purified by column chromatography with a mixture of hexane/ethyl acetate (from 5/1 to 1/1) to give the desired compound (yield=47percent). LRMS: m/z 302 (M+1)+ Retention time: 6.33 min (Method B) 1H NMR (300 MHz, CHLOROFORM-d) d ppm 1.37 (m, 2 H) 1.47 (s, 9 H) 2.03 (m, 2 H) 2.93 (t, J=11.95 Hz, 2 H) 3.40 - 3.54 (m, 1 H) 4.04 - 4.13 (m, 3 H) 6.56 (d, J=9.06 Hz, 2 H) 7.43 (d, J=8.79 Hz, 2 H) |
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