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CAS No. : | 168824-94-0 | MDL No. : | MFCD09029520 |
Formula : | C16H20N2O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | GFJCZDJPSXKGSF-UHFFFAOYSA-N |
M.W : | 272.34 | Pubchem ID : | 18377349 |
Synonyms : |
|
Num. heavy atoms : | 20 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.44 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 83.48 |
TPSA : | 45.33 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.97 cm/s |
Log Po/w (iLOGP) : | 2.82 |
Log Po/w (XLOGP3) : | 2.8 |
Log Po/w (WLOGP) : | 2.93 |
Log Po/w (MLOGP) : | 2.28 |
Log Po/w (SILICOS-IT) : | 3.03 |
Consensus Log Po/w : | 2.77 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.43 |
Solubility : | 0.102 mg/ml ; 0.000374 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.41 |
Solubility : | 0.106 mg/ml ; 0.00039 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.35 |
Solubility : | 0.0122 mg/ml ; 0.0000448 mol/l |
Class : | Moderately soluble |
PAINS : | 1.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 2.47 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280 | UN#: | N/A |
Hazard Statements: | H302-H317 | 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 |
---|---|---|
81% | for 9 h; | 516 mg of intermediate A was dissolved in CH2C12, di-tert-butyl dicarbonate ((Boc) 20) was added,After the reaction was stirred at room temperature for 9 h. After the reaction was monitored, the reaction system was diluted with CH2C12 (20 mL) and extracted with pure waterThree times, and finally washed with saturated brine once, the extracted organic phase collected dry, spin dry, under the silica gel column chromatography665 mg of intermediate B3 was isolated and the eluent in column chromatography was PE / EtOAc = 4: 1 with a reaction yield of 81percent; product |
2.5 g | With triethylamine In dichloromethane at 0 - 20℃; for 2 h; Inert atmosphere | To a stirred solution of 2,3 ,4,9-tetrahydro-1 Η-β-carboline (2.3 g, 13.364 mmol) and triethylamine (2.80 ml, 20.046 mmol) in dichloromethane (45 ml) was added boc anhydride (3.50 g, 16.037 mmol) at 0°C under N2 atmosphere and the resulting reaction mixture was stirred at room temperature for 2 h. The reaction mixture was diluted with dichloromethane (50 ml) and washed with water (2 x 20 ml). The combined organic phase was dried over Na2SC>4, filtered and concentrated under reduced pressure yielding crude fe/f-butyl 1 ,3,4,9-tetrahydro- 2H-β-3-carboline-2-carboxylate (2.50 g, 9.186 mmol), which was used further synthesis without further purification. LCMS: Method B: 2.422 min. MS: ES 217.3 (M-56). |
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