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CAS No. : | 1342278-01-6 | MDL No. : | MFCD26142658 |
Formula : | C16H14N4O2S | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | GDVRVPIXWXOKQO-UHFFFAOYSA-N |
M.W : | 326.37 | Pubchem ID : | 60138149 |
Synonyms : |
|
Num. heavy atoms : | 23 |
Num. arom. heavy atoms : | 17 |
Fraction Csp3 : | 0.06 |
Num. rotatable bonds : | 6 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 3.0 |
Molar Refractivity : | 89.36 |
TPSA : | 115.38 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | Yes |
Log Kp (skin permeation) : | -6.86 cm/s |
Log Po/w (iLOGP) : | 1.62 |
Log Po/w (XLOGP3) : | 2.02 |
Log Po/w (WLOGP) : | 2.89 |
Log Po/w (MLOGP) : | 0.64 |
Log Po/w (SILICOS-IT) : | 2.81 |
Consensus Log Po/w : | 2.0 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.29 |
Solubility : | 0.169 mg/ml ; 0.000516 mol/l |
Class : | Soluble |
Log S (Ali) : | -4.07 |
Solubility : | 0.0278 mg/ml ; 0.000085 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -5.81 |
Solubility : | 0.000502 mg/ml ; 0.00000154 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 2.7 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319 | 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 |
---|---|---|
59% |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
76% | In methanol; acetone at 80℃; for 0.25h; Inert atmosphere; | COMPOUND lbo-Mesl-(3-hydroxybenzyl)-3-(4-(pyridin-4-yl)thiazol-2-yl)urea methanesulfonate. A solution of methansulfonic acid (1.53 M in acetone, 0.200 ml, freshly prepared) was added to mixture of lbo (0.091 g, 0.279 mmol) in acetone (3ml) and methanol (1ml) at 80°C (oil bath T.) under Argon. The solution was then stirred 80°C (oil bath T.) under Argon for 15 min. After cooling to room temperature, acetone (5 ml) was added. The solution was stored in the fridge overnight. The solid precipitate was then filtered, washed with acetone (2 ml), hexane (5 ml), and dried under vacuum. The pure lbo-Mes was obtained as an off white solid (0.090 g, 0.213 mmol, 76%). 1H NMR (400 MHz, DMSO-d6) δ 10.96 (s, 1H), 9.36 (m, 1H), 8.86 (d, J= 6.8 Hz, 2H), 8.36 (s, 1H), 8.33 (d, J= 6.8 Hz, 2H), 7.1 1 (t, J= 7.9 Hz, 1H), 7.08 (s, 1H), 6.70-6.68 (m, 2H), 6.63-6.61 (m, 1H), 4.26 (d, J= 6.0 Hz, 2H), 2.31 (s, 3H); HPLC purity 99.69% {tR = 6.560 min, Flow lml/min, [(MeOH/(0.1% TFA inH2O):40/60] ; HRMS (ESI +ve) m/z calculated for C16H14N4O2S (M + H)+ 327.0910, found 327.0938. |
76% | In methanol; acetone for 0.25h; Inert atmosphere; Heating; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
96% | With hydrogenchloride In 1,4-dioxane; acetone at 80℃; for 0.333333h; Inert atmosphere; | COMPOUND lbo-HCll-(3-hydroxybenzyl)-3-(4-(pyridin-4-yl)thiazol-2-yl)urea. A solution of HCl (4 M in dioxane, 0.100 ml) was added to a solution of lbo (0.1 15 g, 0.352 mmol) in acetone (3ml) at 80°C (oil bath T.) under Argon. The solution was then stirred 80°C (oil bath T.) under Argon for 20 min. After cooling to room temperature, the solid precipitate was then filtered, washed with acetone (6 ml), hexane (6 ml), and dried under vacuum. The pure lbo- HCl was obtained as a pale yellow (0.123 g, 0.339 mmol, 96%). 1H NMR (400 MHz,DMSO-d6) 1 1.06-10.99 (m, 1H), 9.39 (bs, 1H), 8.82-8.84 (m, 2H), 8.32-8.28 (m, 3H), 7.23 (bs, 1H), 7.1 1 (t, J= 8.3 Hz, 1H), 6.70-6.78 (m, 2H), 6.64-6.61 (m, 1H), 4.27 (d, J= 5.9 Hz, 2H); HPLC purity 99.35% {tR = 6.553min, Flow lml/min, [(MeOH/(0.1% TFA inH2O):40/60] . |
96% | With hydrogenchloride In 1,4-dioxane; acetone for 0.333333h; Inert atmosphere; Heating; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: tetrahydrofuran; acetonitrile / 0.33 h / 100 °C / 11377.6 Torr / Microwave irradiation; Autoclave 2: triethylamine / dichloromethane / 0 - 20 °C / Inert atmosphere; Autoclave |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
98 %Chromat. | With fluorosulfonyl fluoride; triethylamine In dimethyl sulfoxide; acetonitrile at 20℃; |