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CAS No. : | 151004-96-5 | MDL No. : | MFCD15474921 |
Formula : | C15H19NO4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | KMTRFKAFNRHBCH-GFCCVEGCSA-N |
M.W : | 277.32 | Pubchem ID : | 25417904 |
Synonyms : |
|
Num. heavy atoms : | 20 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.47 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 78.2 |
TPSA : | 66.84 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) : | -6.26 cm/s |
Log Po/w (iLOGP) : | 2.47 |
Log Po/w (XLOGP3) : | 2.44 |
Log Po/w (WLOGP) : | 1.9 |
Log Po/w (MLOGP) : | 1.83 |
Log Po/w (SILICOS-IT) : | 1.47 |
Consensus Log Po/w : | 2.02 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -3.05 |
Solubility : | 0.245 mg/ml ; 0.000882 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.49 |
Solubility : | 0.0904 mg/ml ; 0.000326 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.6 |
Solubility : | 0.689 mg/ml ; 0.00248 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 3.0 |
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 |
---|---|---|
85% | With sodium carbonate; ozone In tetrahydrofuran; water at 0℃; Green chemistry | Example 8 Preparation of (1R)-2-[(tert-butyl) oxycarbonyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid (compound 4A) (R)-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid (80 g, 0.45 mol) dissolved in 845 mL tetrahydrofuran (THF) and Na2C O3 (191.5 g, 1.8 mol) dissolved in 845 mL H2O were mixed and cooled to 0° C. (Boc)2O (108 g, 0.5 mol) dissolved in 280 mL tetrahydrofuran was dropwise added into the solution at 0° C. and then the system was stirred overnight. After the end of reaction, the system was extracted with ethylacetate (EA), and the extracted organic layers were merged, washed with NaCl saturated solution, dried over anhydrate sodium sulfate, and vacuum-evaporated to dryness. The dried residue was purified by silica gel column chromatography with PE/EA=1:1 as the eluent to give a white solid, i.e. compound 4A (106 g, 85percent yield). |
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