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CAS No. : | 95656-86-3 | MDL No. : | MFCD02093569 |
Formula : | C8H17NO3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | YNJCFDAODGKHAV-UHFFFAOYSA-N |
M.W : | 175.23 | Pubchem ID : | 9920508 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.88 |
Num. rotatable bonds : | 5 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 46.25 |
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) : | -6.89 cm/s |
Log Po/w (iLOGP) : | 2.19 |
Log Po/w (XLOGP3) : | 0.68 |
Log Po/w (WLOGP) : | 0.89 |
Log Po/w (MLOGP) : | 0.63 |
Log Po/w (SILICOS-IT) : | 0.2 |
Consensus Log Po/w : | 0.92 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.02 |
Solubility : | 16.6 mg/ml ; 0.0945 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.49 |
Solubility : | 5.71 mg/ml ; 0.0326 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.09 |
Solubility : | 14.1 mg/ml ; 0.0805 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.61 |
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 |
---|---|---|
61% | With dipyridinium dichromate In N,N-dimethyl-formamide at 0 - 23℃; for 16 h; Inert atmosphere | To a solution of PDC (68.9 g, 183 mmol) in DMF (50 mL) was added 45 (16.0 g, 92.0 mmol) in DMF (42 mL) at 0 °C. The reaction was allowedto stir for 16 h while warming to 23 °C. The reaction mixture waspoured over a plug of Celite with Et2O, quenched with brine (200 mL),and diluted with Et2O (700 mL). The combined Et2O layers werewashed with aq NH4Cl (2 × 200 mL), H2O (2 × 200 mL), and brine(2 × 200 mL), dried (MgSO4), filtered, and concentrated to give Boc-aminoacetone 42 as a yellow oil; yield: 10.6 g (61.0 mmol, 61percent). |
52% | With sulfur trioxide pyridine complex; triethylamine In dichloromethane; dimethyl sulfoxide for 6 h; | 2.24 g (12.7 mmol) of (2-hydroxy-propyl)-carbamic acid t-butyl ester obtained in the above step (1) was dissolved in 30 mL of dichloromethane, and then 3.6 mL (25.7 mmol) of triethylamine was dropwise added. To the resulting solution, was added a solution of 6.05 g (19 mmol) of 50percent pyridine sulfur trioxide which was dissolved in 15 mL of dimethylsulf oxide. After 6 hours, 200 mL of ethyl acetate was added thereto and the reaction solution was washed with water, then an organic layer was dried over anhydrous magnesium sulfate. The solvent was distilled off under reduced pressure, then the residue was purified by column chromatography to give 1.15 g (6.64 mmol) of the title compound in a yield of 52percent.[376] NMR: 1H-NMR(CDCl3) δ 5.2O(1H, brs), 4.05~4.00(2H, m), 2.17(3H, s), 1.43(9H, s)[377] Mass(EI) 174(M++.) |
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