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CAS No. : | 478922-47-3 | MDL No. : | MFCD09056830 |
Formula : | C5H12ClNO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | IUHDMWJWUWKOFE-UYXJWNHNSA-N |
M.W : | 153.61 | Pubchem ID : | 53487134 |
Synonyms : |
|
Num. heavy atoms : | 9 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 1.0 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 3.0 |
Molar Refractivity : | 40.04 |
TPSA : | 52.49 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -7.6 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | -0.51 |
Log Po/w (WLOGP) : | -0.88 |
Log Po/w (MLOGP) : | -0.67 |
Log Po/w (SILICOS-IT) : | -0.22 |
Consensus Log Po/w : | -0.45 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -0.41 |
Solubility : | 60.4 mg/ml ; 0.393 mol/l |
Class : | Very soluble |
Log S (Ali) : | -0.12 |
Solubility : | 115.0 mg/ml ; 0.751 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | 0.22 |
Solubility : | 254.0 mg/ml ; 1.65 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.12 |
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 |
---|---|---|
97% | With hydrogenchloride; In 1,4-dioxane; for 1h; | To N-Boc-trans-4-hydroxy-L-prolinol (0.422 g, 1.94 mmol) was added a 4NHCl/dioxane solution (5 ml) and the mixture was swirled for 1 hour. The solution was concentrated in vacuo. The residue was diluted with toluene (10 ml) and reconcentrated. The resulting white solid was triturated with ethyl ether, the ether was discarded, and the solid dried under vacuum to provide 0.29 g (97%) of the title compound as a colorless white solid. 1H NMR (D2O 400 MHz) 4.65-4.67 (m, IH), 3.99-4.06 (m, IH), 3.93 (dd, J=12.5Hz, 3.6 Hz, IH), 3.71 (dd, J=12.5 Hz, 6.9 Hz, IH), 3.44 (dd, J=12.7 Hz, 3.8 Hz, IH), 3.32 (d, J=12.7 Hz, IH), 2.11-2.17 (m, IH), 1.92-1.98 (m, IH). |
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