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CAS No. : | 145513-91-3 | MDL No. : | MFCD09842285 |
Formula : | C9H15NO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | CQYBNXGHMBNGCG-BIIVOSGPSA-N |
M.W : | 169.22 | Pubchem ID : | 7129538 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.89 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 49.64 |
TPSA : | 49.33 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) : | -8.05 cm/s |
Log Po/w (iLOGP) : | 1.45 |
Log Po/w (XLOGP3) : | -1.01 |
Log Po/w (WLOGP) : | 0.61 |
Log Po/w (MLOGP) : | -1.21 |
Log Po/w (SILICOS-IT) : | 0.8 |
Consensus Log Po/w : | 0.13 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -0.19 |
Solubility : | 110.0 mg/ml ; 0.65 mol/l |
Class : | Very soluble |
Log S (Ali) : | 0.46 |
Solubility : | 489.0 mg/ml ; 2.89 mol/l |
Class : | Highly soluble |
Log S (SILICOS-IT) : | -0.83 |
Solubility : | 25.3 mg/ml ; 0.149 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.54 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P264-P280-P302+P352-P337+P313-P362+P364-P332+P313 | UN#: | N/A |
Hazard Statements: | H315-H319 | 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 |
---|---|---|
60.3% | With 8 % Pd/C; hydrogen In ethanol at 55 - 65℃; Autoclave; | 6 Example 6: (2R) -hydrohydroindole-2-carboxylic acid (Formula IXB) In a 1 L autoclave,(R) -indoline-2-carboxylic acid (0.3 mol, 49.0 g)And ethanolol 600mL,Further, 4.9 g of 8% wet palladium on carbon,Mechanical agitation.Through the nitrogen replacement air 3 times,And then hydrogen gas replacement nitrogen 3 times,Replace the kettle when the pressure is 0.5Mpa.Upon completion, continue to hydrogen to 4.0Mpa,Set the heating temperature at 60 ,Maintaining the temperature of the reaction system at 55 to 65 ° C,TLC (developing solvent: chloroform: methanol: triethylamine = 6: 4: 1, ninhydrin)Tracking to the raw point of the reaction is complete. Discharge hydrogen,The hydrogen was replaced with nitrogen three times. Discharge,Filter, take the filtrate under reduced pressure,A crude solid was obtained as a white solid.Finally, recrystallization from ethanol,Pure white solid 30.6g, the yield of 60.3%Purity 97.3% (HPLC) |
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