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CAS No. : | 479028-70-1 | MDL No. : | MFCD11217267 |
Formula : | C8H4FNO2S | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | KFFJBGWTRIOOEN-UHFFFAOYSA-N |
M.W : | 197.19 | Pubchem ID : | 45077019 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 46.54 |
TPSA : | 78.43 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.84 cm/s |
Log Po/w (iLOGP) : | 1.25 |
Log Po/w (XLOGP3) : | 2.34 |
Log Po/w (WLOGP) : | 2.55 |
Log Po/w (MLOGP) : | 1.46 |
Log Po/w (SILICOS-IT) : | 2.9 |
Consensus Log Po/w : | 2.1 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -2.98 |
Solubility : | 0.205 mg/ml ; 0.00104 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.63 |
Solubility : | 0.0466 mg/ml ; 0.000236 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.63 |
Solubility : | 0.465 mg/ml ; 0.00236 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.25 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-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 |
---|---|---|
97% | With toluene-4-sulfonic acid; In ethanol; toluene; for 14.0h;Reflux; | 2.00 g (10.14 mmol) of <strong>[479028-70-1]4-fluoro-2-benzothiazolecarboxylic acid</strong> are dissolved in 50 mL of an equal-volume mixture of toluene and ethanol. 2.508 g (13.19 mmol) of para-toluenesulfonic acid monohydrate are added. After refluxing for 14 hours, the medium is concentrated to dryness and the residue is taken up in saturated aqueous sodium carbonate solution. The aqueous phase is extracted twice and the combined organic phases are then washed once with saturated aqueous sodium chloride solution, dried over sodium sulfate and concentrated under reduced pressure. 1.5 g (97%) of expected product are obtained in the form of an oil. |
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