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CAS No. : | 77168-63-9 | MDL No. : | MFCD11506654 |
Formula : | C8H6N2S2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | LEQNUYXXLYRUNY-UHFFFAOYSA-N |
M.W : | 194.28 | Pubchem ID : | 22392870 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 11 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 52.6 |
TPSA : | 92.82 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.04 cm/s |
Log Po/w (iLOGP) : | 1.93 |
Log Po/w (XLOGP3) : | 2.03 |
Log Po/w (WLOGP) : | 2.49 |
Log Po/w (MLOGP) : | 0.6 |
Log Po/w (SILICOS-IT) : | 3.47 |
Consensus Log Po/w : | 2.1 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.94 |
Solubility : | 0.225 mg/ml ; 0.00116 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.61 |
Solubility : | 0.048 mg/ml ; 0.000247 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.55 |
Solubility : | 0.0544 mg/ml ; 0.00028 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.08 |
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 |
---|---|---|
82.6% | at 0 - 25℃; for 5 h; | In 1000 ml water, adding 60 g 4-acetylpyridine, 10-15 °C lower, added after hydrobromic acid 101 g 40percent, gradually dropping 87.9 g bromine, after dripping 10-15 °C reaction under 1 hour, heating to 30-35 °C reaction 4 hours, HPLC detection raw material after the reaction is complete, cooling to 0 °C, by adding 66 g dithio ammonium dithiocarbamate, after adding 0 °C reaction 1 hour, then heating to 20-25 °C reaction 4 hours, filtering, to obtain 2-mercapto-4-pyridyl thiazole crude 81.7 g, crude product reflux in water for 2 hours, filtered to get after cooling to 2-mercapto-4-pyridylthiazole 80.2 g, yield 82.6percent as a pale yellow solid,HPLC purity was 99.7percent. |
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