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CAS No. : | 445303-12-8 | MDL No. : | MFCD10699453 |
Formula : | C14H19BO3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | WLLNCSSMFWOCNN-UHFFFAOYSA-N |
M.W : | 246.11 | Pubchem ID : | 16750379 |
Synonyms : |
|
Num. heavy atoms : | 18 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.57 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 72.26 |
TPSA : | 27.69 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | Yes |
Log Kp (skin permeation) : | -5.74 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 2.91 |
Log Po/w (WLOGP) : | 1.92 |
Log Po/w (MLOGP) : | 1.67 |
Log Po/w (SILICOS-IT) : | 2.38 |
Consensus Log Po/w : | 1.78 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.38 |
Solubility : | 0.103 mg/ml ; 0.000417 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.15 |
Solubility : | 0.173 mg/ml ; 0.000704 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.29 |
Solubility : | 0.0125 mg/ml ; 0.0000508 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.98 |
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 dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; potassium acetate; In 1,4-dioxane; cyclohexane; at 85℃;Inert atmosphere; | General procedure: A solution of compound (125c) (1.92 g, 6.82 mmol), bis(pinacolato)diboron (2.6 g, 10.24 mmol) and potassium acetate (2.01 g, 20.49 mmol) in dry 1,4-dioxane (45 mL) was degassed under argon for 10 minutes. The Catalyst Pd(dppf)Cl2·CH2Cl2 (279 mg, 0.34 mmol) was added and the reaction mixture was stirred at 85C overnight. The reaction mixture was filtered through celite and concentrated under reduced pressure. The residue was diluted with ethyl acetate and washed with a saturated aqueous solution of sodium hydrogencarbonate. The combined organic phases were dried over sodium sulfate, filtered and concentrated. The crude product was triturated in cyclohexane and filtered to afford compound (125d) as a brown solid (1.76 g, 78%) which was engaged in the following step without additional purification. 1H NMR (400 MHz, CDCl3) delta 1.37 (s, 12H), 1.73-1.89 (m, 2H), 2.11-2.20 (m, 1H), 2.22-2.30 (m, 1H), 3.68-3.74 (m, 1H), 3.80-3.85 (m, 1H), 3.89-3.94 (m, 1H), 4.12-4.16 (m, 1H), 4.41-4.47 (m, 1H), 7.41 (d, J = 8.2 Hz, 1H), 7.75 (dd, J = 0.9/8.2 Hz, 1H), 8.19 (s, 1H), 8.29 (bt, 1H). MS m/z ([M+H]+) 329. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
6-(4,4,5,5-Tetramethyl-l,3,2-dioxaborolan-2-yl)-2,3-dihydro-l-benzofuran (from Ark Pharma, 0.018 g, 0.072 mmol), fert-butyl [(35',5i?)-l-(3-[(7-bromoquinolin-2- yl)methyl]amino}pyridin-4-yl)-5-methylpiperidin-3-yl]carbamate (16.0 mg, 0.03 mmol), 1,4- dioxane (0.17 mL) and DIPEA (17.3 mg, 0.134 mmol) and water (0.017 mL) were mixed together. The mixture was flushed with nitrogen and then bis(tri-fer/- butylphosphine)palladium (7.0 mg, 0.01 mmol) was added. The reaction mixture was sealed and heated at 120 C for 2 h. The reaction mixture was cooled, filtered and concentrated under vacuum. The residue was dissolved in MeOH (1 mL), followed by the addition of 4 N HC1 in dioxane (2.0 mL) to the resultant solution. The reaction mixture was stirred at room temperature for 2 h, and the solvents were removed under vacuum. The residue was purified by prep LCMS (XBridge PrepC18 5muiotaeta OBD column, 30x10 mm, 60 mL/min, gradient elution with MeCN and water with NH4OH) to give the desired product as a white powder. LCMS calc. for C29H32N5O (M+H)+: m/z = 466.3. Found: 466.3. |
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