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CAS No. : | 197024-83-2 | MDL No. : | MFCD11053858 |
Formula : | C7H9BO2S | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | CVRRKUUSGIROSB-UHFFFAOYSA-N |
M.W : | 168.02 | Pubchem ID : | 46738977 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 5 |
Fraction Csp3 : | 0.43 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 46.3 |
TPSA : | 46.7 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.08 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 1.75 |
Log Po/w (WLOGP) : | 0.88 |
Log Po/w (MLOGP) : | 0.26 |
Log Po/w (SILICOS-IT) : | 1.89 |
Consensus Log Po/w : | 0.96 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.25 |
Solubility : | 0.935 mg/ml ; 0.00556 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.35 |
Solubility : | 0.754 mg/ml ; 0.00449 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.01 |
Solubility : | 1.64 mg/ml ; 0.00975 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.96 |
Signal Word: | Warning | Class: | |
Precautionary Statements: | P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501 | UN#: | |
Hazard Statements: | H302-H315-H319-H335 | Packing Group: | |
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 |
---|---|---|
85% | With tetrakis(triphenylphosphine) palladium(0); potassium carbonate In toluene at 85℃; for 48 h; Inert atmosphere | 4,7-dibromobenzo[c][1,2,5]thiadiazole (1.32 g, 4.5 mmol), 2-(thiophen-2-yl)-1,3,2-dioxaborinane (1.68 g, 10 mmol) and 23.1 mg Pd(PPh3)4 (1percent mol) were added in the mixture of 30 mL toluene and 6 mL 2.0 M K2CO3, and then the mixture was stirred at 85°C under the N2 atmosphere for 48 h. The reaction was stopped by adding 20 mL water, and the product was extracted by CHCl3 three times. After dried over MgSO4, the solvent was removed by rotary evaporation. The product was preliminary purified by column chromatography using petroleum ether as the eluent to give the red solid. Yield: 85percent. 1H NMR (500 MHz, CDCl3, δ): 8.13 (d, J=3.6, 1.2Hz, 2H), 7.89 (s, 2H), 7.47 (d, J=5.1, 1.2Hz, 2H), 7.22 (t, J=5.1, 3.6, 1.2Hz, 2H). |
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