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CAS No. : | 953770-85-9 | MDL No. : | MFCD28142669 |
Formula : | C15H13N3O2S2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | YAEMTDVGLZRBQD-UHFFFAOYSA-N |
M.W : | 331.41 | Pubchem ID : | 57725401 |
Synonyms : |
|
Num. heavy atoms : | 22 |
Num. arom. heavy atoms : | 15 |
Fraction Csp3 : | 0.13 |
Num. rotatable bonds : | 5 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 88.65 |
TPSA : | 117.65 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | Yes |
Log Kp (skin permeation) : | -5.99 cm/s |
Log Po/w (iLOGP) : | 3.33 |
Log Po/w (XLOGP3) : | 3.29 |
Log Po/w (WLOGP) : | 3.57 |
Log Po/w (MLOGP) : | 1.5 |
Log Po/w (SILICOS-IT) : | 3.8 |
Consensus Log Po/w : | 3.1 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.14 |
Solubility : | 0.0239 mg/ml ; 0.0000721 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -5.44 |
Solubility : | 0.00121 mg/ml ; 0.00000367 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -5.71 |
Solubility : | 0.000642 mg/ml ; 0.00000194 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 2.71 |
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 |
---|---|---|
62% | With caesium carbonate In N,N-dimethyl-formamide at 20 - 70℃; Heating / reflux | Step 3. Preparation of 4-(2-Methylsulfanyl-benzothiazol-6-yloxy)-pyridine-2-carboxylic acid methylamide To the solution of 2-methylsulfanyl-benzothiazol-6-ol (3.76 g, 19.08 mmol, 1.0 eq) in DMF (25 mL), was added CsCO3 (15.54 g, 47.70 mmol, 2.5 eq) at room temperature. After stirring for a while, 4-chloro-pyridine-2-carboxylic acid methylamide (4.86 g, 28.62 mmol, 1.5 eq) was added to the mixture and the mixture was stirred at 70° C. under reflux condenser overnight. After cooling the reaction mixture in ice bath, water (100 mL) was added and the aqueous layer was extracted with ethyl acetate (3*150 mL). The organic layer was dried over sodium sulfate, filtered, and evaporated in vacuo. The crude product was purified using 20 g of ISCO Silica Gel column (0percent-50percent-80percent-100percent ethyl acetate-hexane mixture over 45 min 40 mL/min run) to yield 4-(2-methylsulfanyl-benzothiazol-6-yloxy)-pyridine-2-carboxylic acid methylamide (3.88 g, 62percent) as a white solid. M+H=332.1 |
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