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CAS No. : | 6142-06-9 | MDL No. : | MFCD09966061 |
Formula : | C4H6N2S | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | DWVCPSQPTSNMRX-UHFFFAOYSA-N |
M.W : | 114.17 g/mol | Pubchem ID : | 11959081 |
Synonyms : |
|
Num. heavy atoms : | 7 |
Num. arom. heavy atoms : | 5 |
Fraction Csp3 : | 0.25 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 31.42 |
TPSA : | 53.16 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) : | -6.46 cm/s |
Log Po/w (iLOGP) : | 1.47 |
Log Po/w (XLOGP3) : | 0.75 |
Log Po/w (WLOGP) : | 0.99 |
Log Po/w (MLOGP) : | -0.2 |
Log Po/w (SILICOS-IT) : | 1.84 |
Consensus Log Po/w : | 0.97 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.48 |
Solubility : | 3.76 mg/ml ; 0.0329 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.45 |
Solubility : | 4.09 mg/ml ; 0.0358 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.68 |
Solubility : | 2.41 mg/ml ; 0.0211 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.19 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | 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 |
---|---|---|
67% | at 120℃; for 2 h; | Synthesis of Exemplary Compound 14: N-Methyl-N-(2-(methyl(thiazol-2-yl)amino)-2-oxoethyl)-3-phenylpropiolamide; a) Synthesis of N-methylthiazol-2-amine; 900 μl (10 mmol) of 2-bromothiazole were heated together with a 33percent strength ethanolic methylamine soln. (70 ml) in an autoclave (to approx. 120° C.) until a pressure of 10 bar had developed. The mixture was stirred for 2 h under these conditions. The reaction mixture was then evaporated under a vacuum and the residue was redissolved in a 3percent strength aq. HCl soln. and washed with ether, after which the pH was adjusted to 12 with a 20percent strength aq. NaOH soln. The solution was saturated with NaCl and extracted with chloroform. The organic phase was dried over MgSO4, filtered and evaporated under a vacuum, 761 mg (6.7 mmol, 67percent) of N-methylthiazol-2-amine being obtained. |
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