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CAS No. : | 1150114-73-0 | MDL No. : | MFCD04112547 |
Formula : | C8H13BClNO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | - |
M.W : | 201.46 | Pubchem ID : | - |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.25 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 57.44 |
TPSA : | 43.7 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.29 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 1.75 |
Log Po/w (WLOGP) : | 0.23 |
Log Po/w (MLOGP) : | 0.65 |
Log Po/w (SILICOS-IT) : | -1.2 |
Consensus Log Po/w : | 0.29 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.4 |
Solubility : | 0.8 mg/ml ; 0.00397 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.28 |
Solubility : | 1.05 mg/ml ; 0.00519 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -1.39 |
Solubility : | 8.21 mg/ml ; 0.0407 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.82 |
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 |
---|---|---|
75% | With tetrakis(triphenylphosphine) palladium(0); caesium carbonate In 1,4-dioxane; water at 80℃; for 6h; Inert atmosphere; | 29.2 Step 2. 5-2-4 (700 mg, 2.10 mmol), 4-(dimethylamino)phenylboronic acid hydrochloride (464 mg, 2.31 mmol) and CS2CO3 (2.39 g, 7.34 mmol) were dissolved in 10 mL of 1,4-dioxane and 5 mL of water. Pd(PPh3)4 (121 mg, 0.105 mmol) was added to mixture under inert atmospheric conditions. Reaction mixture was stirred at 80 °C for 6 hours. 250 mL of water was then added, product was extracted with ethyl acetate (3×150 mL). Organic layers were separated, washed with a saturated NaCl solution, and dried with Na2SO4. Product 5-2-3 was isolated as yellow powder by column chromatography on silica gel using hexane-ethyl acetate (9:1) as eluent. Yield: 514 mg (75%). |
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