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CAS No. : | 1017781-60-0 | MDL No. : | MFCD09607696 |
Formula : | C7H9BrN2OS | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | XPFAGXZWVZAYCS-UHFFFAOYSA-N |
M.W : | 249.13 | Pubchem ID : | 43811042 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 5 |
Fraction Csp3 : | 0.57 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 55.54 |
TPSA : | 53.6 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) : | -6.36 cm/s |
Log Po/w (iLOGP) : | 2.47 |
Log Po/w (XLOGP3) : | 2.06 |
Log Po/w (WLOGP) : | 1.36 |
Log Po/w (MLOGP) : | 0.82 |
Log Po/w (SILICOS-IT) : | 2.86 |
Consensus Log Po/w : | 1.92 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.92 |
Solubility : | 0.296 mg/ml ; 0.00119 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.81 |
Solubility : | 0.382 mg/ml ; 0.00153 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.34 |
Solubility : | 1.14 mg/ml ; 0.00459 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.81 |
Signal Word: | Warning | Class: | |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | |
Hazard Statements: | H317-H319 | Packing Group: | |
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 |
---|---|---|
89% | at 50℃; for 16 h; | Example 89: 2,2,2-Trifluoro-l-(2-morpholin-4-yl-thiazol-4-yl)ethanone; A solution of 2,4-dibromothiazole (500 mg, 2.06 mmol) in morpholine (4.0 mL, 22.3 mmol) was warmed at 500C in a sealed tube. After 16 hours, the mixture was cooled to room temperature, diluted with 20 mL of water and extracted with three 30 mL portions of diethyl ether. The combined organic layers was washed with five 30 mL portions of water, 30 mL of brine, dried over magnesium sulfate, filtered, and concentrated in vacuo. The residue was chromatographed over SiO2 using ethyl acetate in hexanes (0-30 percent gradient) to afford 458 mg (89percent) of4-(4-bromothiazol-2-yl)morpholine. |
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