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CAS No. : | 906745-11-7 | MDL No. : | MFCD22381909 |
Formula : | C10H14N2O3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | NMNLEGGOBKZYGQ-UHFFFAOYSA-N |
M.W : | 210.23 | Pubchem ID : | 57421818 |
Synonyms : |
|
Num. heavy atoms : | 15 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.4 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 56.51 |
TPSA : | 71.45 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) : | -6.83 cm/s |
Log Po/w (iLOGP) : | 1.76 |
Log Po/w (XLOGP3) : | 1.06 |
Log Po/w (WLOGP) : | 1.94 |
Log Po/w (MLOGP) : | 0.27 |
Log Po/w (SILICOS-IT) : | 0.67 |
Consensus Log Po/w : | 1.14 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.84 |
Solubility : | 3.02 mg/ml ; 0.0143 mol/l |
Class : | Very soluble |
Log S (Ali) : | -2.15 |
Solubility : | 1.48 mg/ml ; 0.00705 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.41 |
Solubility : | 0.822 mg/ml ; 0.00391 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.41 |
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 |
---|---|---|
With hydrogen In ethanol at 20℃; for 1.5h; | 78 10% Palladium-carbon (catalytic amount) was added to an ethanol (20 ml) solution containing the resulting compound (240 mg), and in a hydrogen gas atmosphere, this was stirred at room temperature under normal pressure for 1.5 hours. The catalyst was removed by filtration, and the resulting filtrate was concentrated under reduced pressure to obtain tert-butyl (5-hydroxypyridin-3-yl)carbamate (167 mg). |
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