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CAS No. : | 223131-01-9 | MDL No. : | MFCD03844606 |
Formula : | C12H23NO3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | - |
M.W : | 229.32 | Pubchem ID : | - |
Synonyms : |
|
Num. heavy atoms : | 16 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.92 |
Num. rotatable bonds : | 5 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 63.36 |
TPSA : | 58.56 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) : | -6.44 cm/s |
Log Po/w (iLOGP) : | 2.67 |
Log Po/w (XLOGP3) : | 1.77 |
Log Po/w (WLOGP) : | 2.06 |
Log Po/w (MLOGP) : | 1.44 |
Log Po/w (SILICOS-IT) : | 1.26 |
Consensus Log Po/w : | 1.84 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.05 |
Solubility : | 2.06 mg/ml ; 0.00898 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.62 |
Solubility : | 0.553 mg/ml ; 0.00241 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -1.88 |
Solubility : | 3.06 mg/ml ; 0.0133 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 3.05 |
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 |
---|---|---|
79% | at 20℃; | Di-tert-butyl dicarbonate (3.04 g, 13.9 mmol) was added to a stirred solution of ((1r,4r)-4-aminocyclohexyl)methanol (1.50 g, 11.6 mmol) in tetrahydrofuran (20 mL). After stirring overnight at ambient temperature, the mixture was evaporated and partitioned between ethyl acetate and water. The organic layer was separated, washed with water and brine, dried (MgSO4) and evaporated. The residue was treated with hexanes and the suspension was filtered to give the title compound (2.11 g, 79percent) as a white solid. LRMS (m/z): 228 (M-H)+. 1H NMR δ (DMSQ-d6): 0.84 - 0.95 (m, 2H), 1.05-1.18 (m, 2H), 1.20 - 1.29 (m, 2H), 1.40 (s, 9H), 1.71 - 1.80 (m, 3H), 3.14 (m, 1H), 3.21 (t, 2H), 4.41 (t, 1H), 6.73 (d, 1H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
96% | With triethylamine In dichloromethane at 20℃; | ((cis)-4-aminocyclohexyl)methanol hydrochloride (20.0 g, 0.121 mol) was added to DCM (30 mL) and triethylamine (32 g, 0.316 mol) was added,Di-tert-butyl dicarbonate (32 g, 0.147 mol) was slowly added dropwise and stirred overnight at room temperature. LC-MS monitored that no raw material remained, and was concentrated under reduced pressure. The crude product was separated and purified by silica gel column chromatography (PE:EA=30:1) to give tert-butyl (cis)-4-(hydroxymethyl)cyclohexyl)carbamate ( 28g, yield 96percent). |
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