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CAS No. : | 1298101-47-9 | MDL No. : | MFCD24469814 |
Formula : | C11H22N2O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | OBSACSBMTRJNPH-BDAKNGLRSA-N |
M.W : | 214.31 | Pubchem ID : | 69023941 |
Synonyms : |
|
Num. heavy atoms : | 15 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.91 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 60.1 |
TPSA : | 64.35 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) : | -6.67 cm/s |
Log Po/w (iLOGP) : | 2.5 |
Log Po/w (XLOGP3) : | 1.32 |
Log Po/w (WLOGP) : | 1.78 |
Log Po/w (MLOGP) : | 1.15 |
Log Po/w (SILICOS-IT) : | 0.64 |
Consensus Log Po/w : | 1.48 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.74 |
Solubility : | 3.93 mg/ml ; 0.0184 mol/l |
Class : | Very soluble |
Log S (Ali) : | -2.27 |
Solubility : | 1.14 mg/ml ; 0.00534 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -1.69 |
Solubility : | 4.42 mg/ml ; 0.0206 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 3.02 |
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 |
---|---|---|
100% | With 10% palladium on activated carbon; Degussa type; hydrogen In ethanol for 5 h; | tert-butyl (1S,3R)-3-aminocyclohexylcarbamate To a degassed solution of (1S,3R)-3-(benzyloxycarbonylamino) cyclohexylamino2,2-dimethylpropionate (10 g, 28.4 mmol) in EtOH (473 mL) was added 10percent w/w Pd/C (450mg). The reaction mixture was stirred for 5 h under H2 (1 atm.). The reaction mixture wasfiltered through a pad of Celite® (and washed with EtOH), and the filtrate was concentratedunder reduced pressure to afford the title compound (6.08 g, 28.4 mmol, 100percent yield) as a white solid. |
100% | With 10% palladium on activated carbon; Degussa type; hydrogen In ethanol for 5 h; | To a degassed solution of (lS,3R)-3-(Benzyloxycarbonylamino)cyclohexylamino 2,2- dimethylpropionate (10 g, 28.4 mmol) in EtOH (473 mL) was added 10percent w/w Pd/C (450 mg). The reaction mixture was stirred 5h under H2 (1 atm). The reaction mixture was filtered through a pad of celite (EtOH), then the filtrate was evaporated to dryness to afford the title compound (6.08 g, 28.4 mmol, 100percent) as a white solid. |
100% | With 10% palladium on activated carbon; Degussa type; hydrogen In ethanol for 5 h; | [1 66j To a degassed solution of (1 S,3R-3 -( enzyioxycarbonylamino)cyciohexylamino 2,2-dimethvipropionate (10 g, 28.4 mmol) in FtOH (473 ml.) was added 10percent w/w Pd/C (450 mg).The reaction mixture was stirred 5h under H2 (1 atm). The reaction mixture was filtered through a pad of celite (EtOH) and the filtrate was evaporated to dryness to afford the title compound (6.08 g, 28.4 mmoi, 100percent) as a white solid. |
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