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CAS No. : | 307543-71-1 | MDL No. : | MFCD02332975 |
Formula : | C15H11NO3S2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | - |
M.W : | 317.38 | Pubchem ID : | - |
Synonyms : |
IRE1 Inhibitor I
|
Num. heavy atoms : | 21 |
Num. arom. heavy atoms : | 15 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 85.11 |
TPSA : | 103.35 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.61 cm/s |
Log Po/w (iLOGP) : | 2.81 |
Log Po/w (XLOGP3) : | 3.7 |
Log Po/w (WLOGP) : | 4.5 |
Log Po/w (MLOGP) : | 2.33 |
Log Po/w (SILICOS-IT) : | 3.85 |
Consensus Log Po/w : | 3.44 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.47 |
Solubility : | 0.0108 mg/ml ; 0.0000339 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -5.56 |
Solubility : | 0.000872 mg/ml ; 0.00000275 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -5.28 |
Solubility : | 0.00165 mg/ml ; 0.00000521 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 3.28 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302 | 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 |
---|---|---|
57% | With tetraethoxy orthosilicate In ethanol at 150℃; for 6 h; | A 25 mL round bottom flask containing a mixture of A-106 (2.81 g, 13.5 mmol) and A30 107 (2.00 g, 12.3 mmol) was treated with tetraethyl orthosilicate (2.81 g, 13.5 mmol) and fittedwith a small distillation head and receiving flask. The reaction was heated to 150°C for 6 hours while ethanol was collected in the receiving flask. After cooling to room temperature, the solid formed in the reaction flask was filtered and washed with 100 ml of diethyl ether. Purification by recrystallization (from a 1:3 mixture of ethyl acetate:dichloromethane) afforded pure STF-083010 as green crystals (2.21 g, 57percent): ‘H NMR (400 MHz, CDC13) ö 12.65 (s, 1H), 9.99 (s,1H), 8.20 (d, J= 8.5 Hz, 1H), 8.00 (d, J= 9.1 Hz, 1H), 7.82 (d, J 4.5 Hz, 1H), 7.80 (d, J 8.8Hz, 1H), 7.72 (d, J= 5.0 Hz, 1H), 7.65 (t, J 7.7 Hz, 1H), 7.46 (t, J 7.5 Hz, 1H), 7.16 (d, J8.8 Hz, 1H), 7.15 (t, J 4.5 Hz, 1H)); ‘3C NMR (101 MHz, CDC13) ö 167.0, 165.9, 140.3, 139.4,134.3, 134.2, 133.5, 129.9, 129.7, 128.3, 128.1, 125.1, 119.9, 119.4 108.2; HRMS (ESI-TOF) m/z [M + H] calculated for C,5H,2N03S2 318.0259, found 318.0263. |