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CAS No. : | 888041-37-0 | MDL No. : | MFCD22571695 |
Formula : | C18H10Br2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | BPGPBYGXGRDFQG-UHFFFAOYSA-N |
M.W : | 386.08 | Pubchem ID : | 16122224 |
Synonyms : |
|
Num. heavy atoms : | 20 |
Num. arom. heavy atoms : | 18 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 0.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 94.36 |
TPSA : | 0.0 Ų |
GI absorption : | Low |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -4.21 cm/s |
Log Po/w (iLOGP) : | 3.47 |
Log Po/w (XLOGP3) : | 6.26 |
Log Po/w (WLOGP) : | 6.67 |
Log Po/w (MLOGP) : | 6.27 |
Log Po/w (SILICOS-IT) : | 6.37 |
Consensus Log Po/w : | 5.81 |
Lipinski : | 1.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 1.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -6.84 |
Solubility : | 0.0000554 mg/ml ; 0.000000143 mol/l |
Class : | Poorly soluble |
Log S (Ali) : | -6.05 |
Solubility : | 0.000346 mg/ml ; 0.000000897 mol/l |
Class : | Poorly soluble |
Log S (SILICOS-IT) : | -9.06 |
Solubility : | 0.000000335 mg/ml ; 0.0000000009 mol/l |
Class : | Poorly soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 1.66 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302 | 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 |
---|---|---|
44% | With tetrakis-(triphenylphosphine)-palladium; potassium carbonate In ethanol; toluene for 12h; Reflux; | 16 Synthesis of intermediate (29) Intermediate (26) 10.0 g (35.6 mmol), 2,7-dibromotriphenylene 13.7 g (35.6 mmol), Pd(PPh3)4 2.1 g (1.8 mmol), 2 M K2CO3 35.6 mL (210.9 mmol), toluene 178 mL and ethanol 89 mL of the mixture was stirred at reflux for 12 h. After the reaction mixture was cooled to room temperature, the solvent was removed, water was added, the organic layer was separated, dried over anhydrous magnesium sulfate, and the obtained compound was purified by silica gel column chromatography to obtain a yellow solid compound (Intermediate (29) 7.2 g (yield) : 44.0%) was obtained. |
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