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CAS No. : | 214679-17-1 | MDL No. : | MFCD11975365 |
Formula : | C11H21NO3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | XVROWZPERFUOCE-DTWKUNHWSA-N |
M.W : | 215.29 | Pubchem ID : | 11333385 |
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 : | 58.55 |
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) : | -6.49 cm/s |
Log Po/w (iLOGP) : | 2.52 |
Log Po/w (XLOGP3) : | 1.58 |
Log Po/w (WLOGP) : | 1.81 |
Log Po/w (MLOGP) : | 1.15 |
Log Po/w (SILICOS-IT) : | 0.88 |
Consensus Log Po/w : | 1.59 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.91 |
Solubility : | 2.67 mg/ml ; 0.0124 mol/l |
Class : | Very soluble |
Log S (Ali) : | -2.42 |
Solubility : | 0.818 mg/ml ; 0.0038 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -1.47 |
Solubility : | 7.29 mg/ml ; 0.0339 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: | P280-P305+P351+P338-P310 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H332-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% | Stage #1: With lithium hydroxide In tetrahydrofuran at 0 - 20℃; Stage #2: With water In tetrahydrofuran; ethyl acetate |
To a stirred solution of (lR,2S)-2-(tert- butoxycarbonylamino)cyclohexyl 4-nitrobenzoate (1.95 g, 5.35 mmol) in THF (50 mL) was added a solution of IN LiOH (9.63 mL, 9.63 mmol) at 0 °C. The reaction mixture was stirred at ambient temperature for 6 hours and then partitioned between EtOAc and water. The organic layer was washed with brine, dried and concentrated. The residue was purified by column chromatography (EtOAc/hexane, 1 : 1) to give tert-butyl (lS,2R)-2- hydroxycyclohexylcarbamate (1.15 g, 100percent). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
58% | With sodium hydroxide In 1,4-dioxane; water at 0 - 20℃; for 16 h; | To a solution of (1R,2S)-2-aminocyclohexanol hydrochloride (4.0 g, 26.38 mmol) and sodium hydroxide (2.11 g, 52.76 mmol) in dioxane (100 mE) and water (10 mE) at 00 C. was added di-tert-butyl dicarbonate (6.91 g, 31.66 mmol). The mixture was stirred at room temperature for 16 h and concentrated in vacuo. EtOAc (100 mE) was added and washed with water (50 mEx2), brine (30 mE). The organic layer was dried over anhydrous MgSO4, filtered and concentrated in vacuo. The crude residue was purified by silica gel chromatography (petroleum ether/EtOAc4: 1) to give the title compound (3.3 g, 58percent) as colorless oil. ‘H NMR (400 MHz, CDC13) ö 4.60-4.51 (m, 1H), 3.36-3.24 (m, 3H), 2.10-1.93 (m, 2H), 1.73-1.66 (m, 2H), 1.46 (s, 9H),1.37-1.08 (m, 4H). |
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