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CAS No. : | 90533-23-6 | MDL No. : | MFCD02664012 |
Formula : | C9H7ClN2S | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | QSEDBGULKWHVNE-UHFFFAOYSA-N |
M.W : | 210.68 | Pubchem ID : | 675261 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 11 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 56.96 |
TPSA : | 67.15 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.53 cm/s |
Log Po/w (iLOGP) : | 2.05 |
Log Po/w (XLOGP3) : | 2.9 |
Log Po/w (WLOGP) : | 3.05 |
Log Po/w (MLOGP) : | 1.9 |
Log Po/w (SILICOS-IT) : | 3.58 |
Consensus Log Po/w : | 2.69 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.53 |
Solubility : | 0.0617 mg/ml ; 0.000293 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.97 |
Solubility : | 0.0225 mg/ml ; 0.000107 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.08 |
Solubility : | 0.0177 mg/ml ; 0.0000841 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.14 |
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 |
---|---|---|
65% | at 100℃; for 8 h; | General procedure: A mixture of thiourea (50 mmol), the corresponding acetophenone (25 mmol) and iodine (25 mmol) is stirred at 100 °C for 8 h.Then the reaction mixture is cooled, extracted with diethyl ether toremove excess of acetophenone, and then washed with aqueous sodium thiosulfate to remove excess iodine and later with cold water. The crude product is dissolved in hot water, filtered to remove sulphone, and the filtrate is basified with aqueous Na2CO3to yield the corresponding 2-amino-4-(substituted-phenyl)-1,3-thiazole. The crude product is purified by recrystallization from alcohol. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
81% | Stage #1: With 1,3-dibromo-5,5-dimethylimidazolidine-2,4-dione In water at 60℃; for 1 h; Stage #2: for 1 h; Reflux |
In a 25 mL reaction flask, add 3 mL of water and 30 μL of Tween,0.5mmol of m-chlorostyrene and 0.75mmol of DBH reacted at 60°C for 1h.After the reaction was completed, the water was swirled, 3 mL of ethanol was added, and 0.75 mmol of thiourea was added. The reaction was refluxed for 1 h. After the reaction was completed, ethanol was spin-dried, and ethyl acetate was added to dissolve the solution.The mixture was extracted with saturated brine, and the organic layer was concentrated. Column chromatography gave 85 mg of a white solid with a yield of 81percent. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
93% | for 1 h; Reflux | Step 2: To a mixture of 2-bromo-1-(3-chlorophenyl)ethan-1-one (0.5 g, 2.1 mmol) and thiourea (0.2 g, 2.3 mmol) in anhydrous EtOH (5 mL) was heated at reflux for 1 h. After that, the solvent was removed in vacuo, and saturated aqueous NaHCO3 was added. The mixture was then extracted with ethyl acetate. The combined organic phases were washed with brine, dried over sodium sulfate, filtered, and concentrated under reduced pressure to give 4-(3-chlorophenyl)thiazol-2-amine as a solid (0.4 g, 93percent). |
23 g | Reflux | To a solution of 2-bromo-1-(3-chlorophenyl)ethanone (28 g) in ethanol (300 ml) was added thiourea (10.04 g). The reaction mixture was refluxed overnight. Solvent was removed, and the residue was triturated with diethyl ether to give the title compound (23 g) as a white solid. MS(ES+) m/z 211 (MH+). |
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