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CAS No. : | 203661-71-6 | MDL No. : | MFCD17016202 |
Formula : | C12H19NO3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | WQPZESPYNGQLQA-UHFFFAOYSA-N |
M.W : | 225.28 | Pubchem ID : | 23565399 |
Synonyms : |
|
Num. heavy atoms : | 16 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.83 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 64.03 |
TPSA : | 46.61 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) : | -7.1 cm/s |
Log Po/w (iLOGP) : | 2.47 |
Log Po/w (XLOGP3) : | 0.81 |
Log Po/w (WLOGP) : | 1.6 |
Log Po/w (MLOGP) : | 1.33 |
Log Po/w (SILICOS-IT) : | 1.68 |
Consensus Log Po/w : | 1.58 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.55 |
Solubility : | 6.36 mg/ml ; 0.0282 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.37 |
Solubility : | 9.6 mg/ml ; 0.0426 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.94 |
Solubility : | 2.59 mg/ml ; 0.0115 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.63 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-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 |
---|---|---|
69% | With ammonium chloride; zinc In methanol at 20℃; for 8 h; | To a solution of R-4 (35.5 g, 121 mmol) in saturated NH4Cl (64.7 g, 1.21 mol) in MeOH (400 mL) is added Zn (79.1 g, 1.21 mol). The mixture is stirred at ambient temperature for 8 h. The mixture is treated with H2O and extracted with EtOAc. The organic layers are washed with brine, dried with Na2SO4, concentrated and purified by flash chromatography (SiO2, Hep to 25percent EtOAc in Hep) to afford R-5 (19 g, 69percent). |
69% | With ammonium chloride; zinc In methanol at 20℃; for 8 h; | [0132] To a solution of 1-5 (35.5 g, 121 mmol) in saturatedNH4Cl (64.7 g, 1.21 mol) in MeOH (400 mL) is added Zn(79.1 g, 1.21 mol). The mixture is stirred at ambient temperaturefor 8 h. The mixture is treated with H20 and extractedwith EtOAc. The organic layers are washed with brine, driedwith Na2S04 , concentrated and purified by flash chromatography(Si02 , Hep to 25percent EtOAc in Hep) to afford 1-6 (19 g,69percent). |
64% | With ammonium chloride; zinc In methanol at 20℃; for 24 h; | To a solution of R-4 (82.0 g, 279 mmol) and NH4C1 (151 g, 2790 mmol) in MeOH (1000 mL) is added Zn (90.6 g, 1390 mmol). The mixture is stirred at rt for 24 h. The mixture is treated with H20 and extracted with EtOAc. The organic layers are washed with brine, dried with Na2S04, concentrated and purified by flash chromatography (Si02, Hep to 25percentEtOAc in Hep) to afford R-5 (40 g, 64percent). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
63% | With sodium tetrahydroborate In tetrahydrofuran at 0 - 20℃; for 6 h; | To the mixture of R-5 (19 g, 84.3 mmol) in THF (200 mL) is added NaBH4 (12.8 g, 337.2 mmol) at 0° C. and then stirred at ambient temperature for 6 h. The mixture is treated with MeOH and H2O, then extracted with EtOAc. The organic layers are washed with brine, dried with Na2SO4, concentrated and purified by flash chromatography (SiO2, Hep to 50percent EtOAc in Hep) to yield R-6 (12 g, 63percent). |
63% | With sodium tetrahydroborate In tetrahydrofuran at 0 - 20℃; for 6 h; | [0133] Tothemixtureof1-6 (19 g, 84.3 mmol) in THF (200mL) is added NaBH4 (12.8 g, 337.2 mmol) at oo C. and thenstirred at ambient temperature for 6 h. The mixture is treatedwith MeOH and H20, then extracted with EtOAc. Theorganic layers are washed with brine, dried with Na2S04 ,concentrated and purified by flash chromatography (Si02 ,Hep to 50percent EtOAc in Hep) to yield 1-7 (12 g, 63percent). |
63% | With sodium tetrahydroborate In tetrahydrofuran at 0 - 20℃; for 6 h; | To the mixture of R-5 (19 g, 84.3 mmol) in THF (200 mL) is added NaBH4 (12.8 g, 337.2 mmol) at 0°C and then stirred at ambient temperature for 6 h. The mixture is treated with MeOH and H20, then extracted with EtOAc. The organic layers are washed with brine, dried with Na2S04, concentrated and purified by flash chromatography (Si02, Hep to 50percentEtOAc in Hep) to yield R-6 (12 g, 63percent). |
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