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CAS No. : | 1802433-98-2 | MDL No. : | MFCD28142581 |
Formula : | C13H16BClN2O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | LYWXHFDYNUGVSB-UHFFFAOYSA-N |
M.W : | 278.54 | Pubchem ID : | 92134427 |
Synonyms : |
|
Num. heavy atoms : | 19 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.46 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 77.58 |
TPSA : | 47.14 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | Yes |
Log Kp (skin permeation) : | -5.75 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 3.17 |
Log Po/w (WLOGP) : | 2.52 |
Log Po/w (MLOGP) : | 1.72 |
Log Po/w (SILICOS-IT) : | 2.51 |
Consensus Log Po/w : | 1.98 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.85 |
Solubility : | 0.0395 mg/ml ; 0.000142 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.83 |
Solubility : | 0.0411 mg/ml ; 0.000148 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -5.12 |
Solubility : | 0.00209 mg/ml ; 0.00000752 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 2.92 |
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 at 90℃; Inert atmosphere; | 295A 293A. Preparation of 5 -chloro-7-(4,4,5 ,5 -tetramethyl- 1,3 ,2-dioxaborolan-2-yl)- 1 H-indole General procedure: To a solution of 7-bromo-5-chloro-1H-indole (0.470 g, 2.039 mmol) in dioxane(10.20 mL) at rt was added 4,4,4’,4’,5 ,5 ,5 ‘,S ‘-octamethyl-2,2’-bi(i ,3 ,2-dioxaborolane)(0.595 g, 2.345 mmol) and KOAc (0.921 g, 9.38 mmol), and the system was purged withAr (3x). Pd(dppf)C12.CH2Cl2complex (0.133 g, 0.163 mmol) was added and the reactionmixture was again purged with Ar, and heated to 90 °C. After stirring overnight, thereaction mixture was cooled to rt, diluted with water, extracted with EtOAc (3x), organics washed with water, brine, dried over Na2SO4, filtered, and concentrated and the crude material was carried forward to the next reaction. |
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