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CAS No. : | 81569-51-9 | MDL No. : | MFCD09998944 |
Formula : | C6H6BrNO2S | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | RKVCIABWEOYYOZ-UHFFFAOYSA-N |
M.W : | 236.09 | Pubchem ID : | 13015616 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 5 |
Fraction Csp3 : | 0.33 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 46.06 |
TPSA : | 67.43 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) : | -5.92 cm/s |
Log Po/w (iLOGP) : | 2.34 |
Log Po/w (XLOGP3) : | 2.56 |
Log Po/w (WLOGP) : | 2.0 |
Log Po/w (MLOGP) : | 0.81 |
Log Po/w (SILICOS-IT) : | 3.03 |
Consensus Log Po/w : | 2.15 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.12 |
Solubility : | 0.179 mg/ml ; 0.000757 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.62 |
Solubility : | 0.0561 mg/ml ; 0.000238 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.62 |
Solubility : | 0.57 mg/ml ; 0.00242 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.7 |
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: |
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* 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 |
---|---|---|
70% | With N-ethyl-N,N-diisopropylamine; In 1,4-dioxane; at 95.0℃;Inert atmosphere; | A mixture of <strong>[81569-51-9]methyl 2-bromo-4-methylthiazole-5-carboxylate</strong> (472 mg, 2 mmol), tert-butyl piperazine-1 -carboxylate (1.12 g, 6 mmol), DIPEA (1.29 g, 10 mmol) in1 ,4-dioxane (30 mE) was stirred at 95 C. under N2 atmosphere for overnight. The mixture was cool and added EA(100 mE) and water (100 mE), stirred for 30 mm, the organiclayer was separated, dried, concentrated to get a residue,which was washed by PE (100 mE) to obtain compound 2(477 g, 70%) as a light yellow solid. |
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