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CAS No. : | 932-93-4 | MDL No. : | MFCD03990651 |
Formula : | C6H4O2S | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | JJUMWUDQTQMMGT-UHFFFAOYSA-N |
M.W : | 140.16 | Pubchem ID : | 1415677 |
Synonyms : |
|
Num. heavy atoms : | 9 |
Num. arom. heavy atoms : | 5 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 35.09 |
TPSA : | 62.38 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) : | -6.54 cm/s |
Log Po/w (iLOGP) : | 1.15 |
Log Po/w (XLOGP3) : | 0.86 |
Log Po/w (WLOGP) : | 1.37 |
Log Po/w (MLOGP) : | -0.27 |
Log Po/w (SILICOS-IT) : | 2.8 |
Consensus Log Po/w : | 1.18 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.53 |
Solubility : | 4.14 mg/ml ; 0.0295 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.75 |
Solubility : | 2.47 mg/ml ; 0.0176 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.54 |
Solubility : | 4.08 mg/ml ; 0.0291 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.0 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P305+P351+P338-P304+P340-P405 | 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 |
---|---|---|
22% | Stage #1: With n-butyllithium In tetrahydrofuran; hexane at -78 - 0℃; for 0.5 h; Inert atmosphere Stage #2: at 20℃; for 2 h; Inert atmosphere Stage #3: With tert.-butyl lithium In tetrahydrofuran; hexane; pentane at -78 - 20℃; Inert atmosphere |
General procedure: To a solution of 2,5-dibromothiophene 3a (0.5 g, 2.07 mmol) in THF (20 ml) an n-butyllithium solution (2.5 M in hexanes, 0.91 ml,2.28 mmol, 1.1 equiv.) was carefully added at -78 °C under argon and theeaction mixture was slowly allowed to warm to 0 °C within 30 min. Anhydrousdimethylformamide (182 mg, 2.48 mmol, 1.2 equiv.) was then added and thereaction was stirred at room temperature for 2 h. A t-butyllithium solution (1.7 M in pentane, 1.58 ml, 2.69 mmol, 1.3equiv.) was added at -78 °Cand the reaction mixture was stirred for 5 min. Anhydrous dimethylformamide (1 ml,excess) was then added and the reaction was stirred at room temperatureovernight. The solution was poured intoaq HCl (1N, 10 ml) and stirred for 20 min. After neutralisation by aq NaHCO31N, 10 ml), the water phase was extracted with dichloromethane (3 x 30 ml).The combined organic portions were dried over anhydrous MgSO4and the solvent was removed in vacuo. The chromatography of the crude mixtureon silica gel (hexane-ethyl acetate 6:1) yielded the dicarbaldehyde 8a (123 mg, 42percent) as a yellow amorphous solid |