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CAS No. : | 10134-95-9 | MDL No. : | MFCD01929340 |
Formula : | C9H6O2S | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | REVHWEJAHDLSTJ-UHFFFAOYSA-N |
M.W : | 178.21 | Pubchem ID : | 1051638 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 48.78 |
TPSA : | 65.54 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.63 cm/s |
Log Po/w (iLOGP) : | 1.61 |
Log Po/w (XLOGP3) : | 2.47 |
Log Po/w (WLOGP) : | 2.6 |
Log Po/w (MLOGP) : | 1.96 |
Log Po/w (SILICOS-IT) : | 3.0 |
Consensus Log Po/w : | 2.33 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -2.99 |
Solubility : | 0.182 mg/ml ; 0.00102 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.49 |
Solubility : | 0.0576 mg/ml ; 0.000323 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.71 |
Solubility : | 0.344 mg/ml ; 0.00193 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.77 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H332-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 |
---|---|---|
74% | Stage #1: With iodine; magnesium In tetrahydrofuran at 50 - 55℃; for 1.5 h; Stage #2: at 23℃; for 0.25 - 0.333333 h; Stage #3: With hydrogenchloride; water In tetrahydrofuran at 0℃; |
EXAMPLE 202-{5-Chloro-2-[3-(4-methylpiperazin-1-yl)-propylamino]-pyrimidin-4-yl}-benzo[b]thiophene-4-carboxylic acid cyclopropylamide tri-hydrochloride(A). Preparation of benzo[b]thiophene-4-carboxylic acid; A few crystals of iodine are added to a stirred suspension of magnesium (Mg) (4.79 g, 197 mmol) in anhydrous THF (100 mL) under nitrogen atmosphere, then a solution of 4-bromo-benzo-thiophene (40.0 g, 188 mmol) in anhydrous THF (150 mL) is added dropwise. Initially only 5percent of the total amount is added (ca. 1 mL) to start the reaction, after that the rest of the amount is added at the rate to keep the reaction temperature around 50-55° C. This takes around 30 minutes and finally the reaction is heated at 50° C. for 1 hour. When most of the Mg is consumed, the reaction is cooled to 23° C. and CO2 gas (generated from dry ice in a flask) is bubbled into the solution. This reaction is exothermic and the temperature of the solution is kept around 23° C. by means of an ice bath. The bubbling continues for 15-20 minutes until a copious precipitate appears. The reaction is carefully quenched with aqueous 10percent HCl at 0° C. Aqueous sodium chloride is added and the mixture is extracted with EtOAc. The organic phase is extracted with aqueous 2 M sodium hydroxide (NaOH) and the aqueous phase is then acidified with aqueous 37percent HCl to pH 1 to form a suspension. After filtration and drying, the title compound is obtained as a white solid (24.9 g, 74percent yield). |
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