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CAS No. : | 5751-80-4 | MDL No. : | MFCD02179226 |
Formula : | C7H8O2S | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | OYSLMAQEMAJMCL-UHFFFAOYSA-N |
M.W : | 156.20 | Pubchem ID : | 79824 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 5 |
Fraction Csp3 : | 0.29 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 40.41 |
TPSA : | 54.54 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) : | -5.61 cm/s |
Log Po/w (iLOGP) : | 2.25 |
Log Po/w (XLOGP3) : | 2.32 |
Log Po/w (WLOGP) : | 1.92 |
Log Po/w (MLOGP) : | 1.25 |
Log Po/w (SILICOS-IT) : | 2.66 |
Consensus Log Po/w : | 2.08 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.44 |
Solubility : | 0.564 mg/ml ; 0.00361 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.1 |
Solubility : | 0.123 mg/ml ; 0.000787 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.13 |
Solubility : | 1.15 mg/ml ; 0.00736 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.34 |
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 |
---|---|---|
91% | at 0 - 20℃; for 48 h; | 13 ml (200 mmol) of thionyl chloride are added dropwise, at 0oC, to a solution of 9 g (70 mmol) of 3-thiophenecarboxylic acid and 86 mg (0.7 mmol) of 4-dimethylaminopyridine in 100 ml of ethanol. The reaction medium is stirred from 0oC to room temperature over 48 hours and then evaporated to dryness. The residue obtained is purified by chromatography on a column of silica eluted with a 1/1 heptane/dichloro- methane mixture. 10 g (91percent) of ethyl thiophene-3- carboxylate are obtained. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
57% | With bromine In dichloromethane at 20℃; for 0.833333 h; | 20 g (147 mmol) of aluminium chloride are added portionwise to a solution of 10 g (67 mmol) of ethyl thiophene-3-carboxylate in 160 ml of dichloro- methane, cooled beforehand to 0oC. The reaction medium is warmed to room temperature and a solution of 4 ml (73 mmol) of bromine in 10 ml of dichloromethane is then added. After reaction for 50 minutes at room temperature, the reaction medium is poured into a water + ice mixture and extracted with dichloromethane. The organic phase is dried over magnesium sulfate, filtered and evaporated under vacuum. The residue obtained is purified by chromatography on a column of silica eluted with a 9/1 HEPTANE/ETHYL acetate mixture. 9 g (57percent) of ethyl 5-bromothiophene-3-carboxylate are obtained. |
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