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CAS No. : | 113046-72-3 | MDL No. : | MFCD08063939 |
Formula : | C14H11F2NO3S | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | UUJUEXKIHKGFTH-UHFFFAOYSA-N |
M.W : | 311.30 | Pubchem ID : | 10380740 |
Synonyms : |
|
Num. heavy atoms : | 21 |
Num. arom. heavy atoms : | 10 |
Fraction Csp3 : | 0.29 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 5.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 75.08 |
TPSA : | 73.6 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.82 cm/s |
Log Po/w (iLOGP) : | 2.72 |
Log Po/w (XLOGP3) : | 3.35 |
Log Po/w (WLOGP) : | 3.6 |
Log Po/w (MLOGP) : | 2.58 |
Log Po/w (SILICOS-IT) : | 3.54 |
Consensus Log Po/w : | 3.16 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.03 |
Solubility : | 0.0287 mg/ml ; 0.0000923 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -4.57 |
Solubility : | 0.00832 mg/ml ; 0.0000267 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -4.34 |
Solubility : | 0.0141 mg/ml ; 0.0000452 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 3.33 |
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 |
---|---|---|
90% | at 20℃; for 5 h; | Take step 1)Collected ethyl 6‐fluoro‐1‐methyl‐4‐oxo‐7‐(piperazin‐1‐yl)‐1H,4H‐[1,3]thiazeto[3,2‐a]quinoline‐3‐carboxylate 30g,Dissolve in 120ml of 1mol/L potassium hydroxide solution.And stirred at room temperature for 5 hours.The solution was neutralized with a 20percent (v/v) acetic acid solution and the pH was adjusted to 7-8 and stirred well.Filter, collect the precipitate,The precipitates were washed three times with deionized water and acetonitrile, respectively.The precipitate is then vacuum dried at 60°C.Namely, 6‐fluoro‐1‐methyl‐4‐oxo‐7‐(piperazin‐1‐yl)‐1H,4H‐[1,3]thiazeto[3,2‐a]quinoline‐3‐carboxylic acid 29g, yield 90percent .The purity of the obtained 6‐fluoro‐1‐methyl‐4‐oxo‐7‐(piperazin‐1‐yl)‐1H,4H‐[1,3]thiazeto[3,2‐a]quinoline‐3‐carboxylic acid was 99.1percent. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
87% | at 60℃; for 4 h; | 50 g of ethyl 6,7-difluoro-1-methyl-4-oxo-4H- [1,3] thiazine [3,2-a] Dissolve in 5 volumes of DMSO at 60°C, add 40 g of piperazine, and stir at 60°C for 4 hours. The mixture was cooled to room temperature, then 5 volumes of acetonitrile were added and stirring was continued for 4 hours at room temperature. The precipitate was collected by filtration and dried to give 6-fluoro-7-piperazine-1-methyl-4-oxo- [1,3] thiazacyclo [3,2-a] Ethyl acid 52.8g, yield 87percent. The yield of 6-fluoro-7-piperazine-1-methyl-4-oxo- [1,3] thiazacyclo [3,2-a] quinoline-3-carboxylic acid B Ester purity 99percent. |
87% | at 60℃; for 4 h; | Take the ethyl 6,7‐difluoro‐1‐methyl‐4‐oxo‐1H,4H‐[1,3]thiazeto[3,2‐a]quinoline‐3‐carboxylate 50g,Dissolve in 5 volumes of DMSO at 60°C.Then add 40 g of piperazine,Stir at 60°C for 4 hours.Cool the mixture to room temperatureThen add 5 volumes of acetonitrile,Stirring was continued for 4 hours at room temperature.Filter, collect the precipitate, dry,This gives 52.8 g of ethyl 6‐fluoro‐1‐methyl‐4‐oxo‐7‐(piperazin‐1‐yl)‐1H,4H‐[1,3]thiazeto[3,2‐a]quinoline‐3‐carboxylate.Yield 87percent.HPLC detection, ethyl 6‐fluoro‐1‐methyl‐4‐oxo‐7‐(piperazin‐1‐yl)‐1H,4H‐[1,3]thiazeto[3,2‐a]quinoline‐3‐carboxylate purity 99percent . |
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