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CAS No. : | 301693-50-5 | MDL No. : | MFCD22570932 |
Formula : | C19H17FO2S | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | OTXGJFNQTZTDPD-UHFFFAOYSA-N |
M.W : | 328.40 | Pubchem ID : | 18385584 |
Synonyms : |
|
Num. heavy atoms : | 23 |
Num. arom. heavy atoms : | 12 |
Fraction Csp3 : | 0.21 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 91.93 |
TPSA : | 51.6 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | Yes |
Log Kp (skin permeation) : | -5.09 cm/s |
Log Po/w (iLOGP) : | 3.53 |
Log Po/w (XLOGP3) : | 4.53 |
Log Po/w (WLOGP) : | 5.21 |
Log Po/w (MLOGP) : | 3.73 |
Log Po/w (SILICOS-IT) : | 5.55 |
Consensus Log Po/w : | 4.51 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -4.92 |
Solubility : | 0.00397 mg/ml ; 0.0000121 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -5.34 |
Solubility : | 0.00152 mg/ml ; 0.00000462 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -7.14 |
Solubility : | 0.000024 mg/ml ; 0.0000000729 mol/l |
Class : | Poorly soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 3.24 |
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 |
---|---|---|
86.8% | Stage #1: With sodium hydride In N,N-dimethyl acetamide at 0 - 5℃; for 1 h; Green chemistry Stage #2: With 1,2,4-Triazole In N,N-dimethyl acetamide at 20℃; Green chemistry |
A mixture of 2.60 g (10 mmol) of 2- (3-fluorophenyl) -1- (4-mercaptophenyl) ethanone and 20.8ml ofN, N-dimethylacetamide were stirred and cooled to 0 ° C. 60percent NaH 2.0 g (50 mmol) was added, and the mixture was kept at 0 to 5 ° C and stirred for 1.0 hour. 1.38g (20 mmol) of 1,2,4-triazole was mixed with 13.8 ml of N, N-dimethylacetamide, and 2.29 g (10 mmol) of 2-bromoisobutyryl bromide was added dropwise, and the mixture was stirred at about 30 minutes , The mixture was stirred for 2 hours, filtered and the insoluble material was filtered off. The filtrate was dropped into the reaction flask for about 1.0 hour. The mixture was stirred at room temperature overnight. After adding 2N hydrochloric acid (60 ml), the mixture was concentrated to near dryness, and 60 ml of water was added to the residue, filter, The filter cake was washed twice with water and recrystallized from ethanol to give 2.85 g of product, the yield was 86.8percent. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
85.9% | Stage #1: With sodium hydride In tetrahydrofuran at 0 - 5℃; for 1 h; Green chemistry Stage #2: at 20℃; Green chemistry |
A solution of 1.30 g (5 mmol) of 2- (3-fluorophenyl) -1- (4-mercaptophenyl) ethanone and 15 ml of tetrahydrofuran was stirred and cooled to 0 ° C. 60percent NaH 0.6 g (15 mmol) was added and the mixture was kept at 0 to 5 ° C and stirred for 1.0 hour. 1.23 g (5 mmol) of 1- (2-bromoisobutyryl) -3,5-dimethyl-1,2,4-triazole was dissolved in12.3 ml of tetrahydrofuran and dropped into the reaction flask for about 1.0 hour After mixing at room temperature overnight. 20 ml of 2N hydrochloric acid was added, concentrated under reduced pressure to remove tetrahydrofuran, and 30 ml of water was added to the residue, filter, The filter cake was washed twice with water and recrystallized from ethanol to give 1.41 g of product, yield 85.9percent. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
83.4% | Stage #1: With sodium hydride In tetrahydrofuran at 0 - 5℃; for 1 h; Green chemistry Stage #2: at 20℃; Green chemistry |
A solution of 1.30 g (5 mmol) of 2- (3-fluorophenyl) -1- (4-mercaptophenyl) ethanone and 15 ml of tetrahydrofuran was stirred and cooled to 0 ° C. 60percent NaH 0.6 g (15 mmol) was added and the mixture was kept at 0 to 5 ° C and stirred for 1.0 hour. A solution of 1.16 g (5 mmol) of 1- (2-bromoisobutyryl) -3-methyl-1,2,4-triazole was dissolved in 11.6 ml of tetrahydrofuran,And the mixture was dropped into the reaction flask for about 1.0 hour and stirred at room temperature overnight. 20 ml of 2N hydrochloric acid was added and concentrated under reduced pressure to remove tetrahydrofuran, and 30 ml of water was added to the residue, filter, The filter cake was washed twice with water and recrystallized from ethanol to give 1.37 g of product, yield 83.4percent |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
81% | Stage #1: With sodium hydride In tetrahydrofuran at 0 - 5℃; for 1 h; Green chemistry Stage #2: at 20℃; Green chemistry |
A solution of 1.30 g (5 mmol) of 2- (3-fluorophenyl) -1- (4-mercaptophenyl) ethanone and 15 ml of tetrahydrofuran was stirred and cooled to 0 ° C. 60percent NaH 0.6 g (15 mmol) was added and the mixture was kept at 0 to 5 ° C and stirred for 1.0 hour. 1.26 g (5 mmol) of 1- (2-bromoisobutyryl) -3-chloro-1,2,4-triazole was dissolved in 12.6 ml of tetrahydrofuran and dropped into the reaction flask for about 1.0 hour, stirred at room temperature overnight. 20 ml of 2N hydrochloric acid was added, concentrated under reduced pressure to remove tetrahydrofuran, and 30 ml of water was added to the residue, filter, The filter cake was washed twice with water and recrystallized from ethanol to give 1.33 g of product, 81percent yield. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
82.2% | Stage #1: With sodium hydride In tetrahydrofuran at 0 - 5℃; for 1 h; Green chemistry Stage #2: at 20℃; Green chemistry |
A solution of 1.30 g (5 mmol) of 2- (3-fluorophenyl) -1- (4-mercaptophenyl) ethanone and 15 ml of tetrahydrofuran was stirred and cooled to 0 ° C. 60percent NaH 0.6 g (15 mmol) was added and the mixture was kept at 0 to 5 ° C and stirred for 1.0 hour. 1.09 g (5 mmol) of 1- (2-bromoisobutyryl) -1,2,4-triazole was dissolved in 10.9 ml of tetrahydrofuran and dripped into the reaction flask for about 1.0 hour. The mixture was stirred at room temperature overnight. 20 ml of 2N hydrochloric acid was added and concentrated under reduced pressure to remove tetrahydrofuran, and 30 ml of water was added to the residue, Filter, The filter cake was washed twice with water and recrystallized from ethanol to give 1.35 g of product, yield 82.2percent. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
78% | Stage #1: With sodium hydride In tetrahydrofuran at 0 - 5℃; for 1 h; Green chemistry Stage #2: at 20℃; Green chemistry |
A solution of 1.30 g (5 mmol) of 2- (3-fluorophenyl) -1- (4-mercaptophenyl) ethanone and 15 ml of tetrahydrofuran was stirred and cooled to 0 ° C. 60percent NaH 0.6 g (15 mmol) was added and the mixture was kept at 0 to 5 ° C and stirred for 1.0 hour. 0.868 g (5 mmol) of 1- (2-chloroisobutyryl) -1,2,4-triazole was dissolved in 8.7 ml of tetrahydrofuran and dropped into thereaction flask for about 1.0 hour. The mixture was stirred at room temperature overnight.20 ml of 2N hydrochloric acid was added and concentrated under reduced pressure to remove tetrahydrofuran, add waterto theresidue 30ml, filter, The filter cake was washed twice with water and recrystallized from ethanol to give 1.28 g of product, yield 78percent. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
78% | With sodium hexamethyldisilazane In tetrahydrofuran at -20℃; for 0.5 h; | 26.5 g of Compound 1 and 10.4 g of Compound 2 were dissolved in tetrahydrofuran, cooled to -20 ° C,Add slowlySodium hexamethyldisilazide(2M, 57.2 mL). After the addition was completed,Stir for half an hourAdd water to quench the reaction,Add petroleum ether extraction,The combined organic phase,The organic phase was washed with 0.5M sodium hydroxide solution,Then dried,concentrate,Beating with methanol to give compound A,Yield 78percent. |
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