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CAS No. : | 176530-47-5 | MDL No. : | MFCD01444000 |
Formula : | C7H5ClN2S2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | YKVAWSVTEWXJGJ-UHFFFAOYSA-N |
M.W : | 216.71 | Pubchem ID : | 1481007 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.14 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 54.15 |
TPSA : | 79.32 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.41 cm/s |
Log Po/w (iLOGP) : | 2.48 |
Log Po/w (XLOGP3) : | 3.12 |
Log Po/w (WLOGP) : | 3.07 |
Log Po/w (MLOGP) : | 1.85 |
Log Po/w (SILICOS-IT) : | 3.82 |
Consensus Log Po/w : | 2.87 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.64 |
Solubility : | 0.0499 mg/ml ; 0.00023 mol/l |
Class : | Soluble |
Log S (Ali) : | -4.45 |
Solubility : | 0.00761 mg/ml ; 0.0000351 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -3.72 |
Solubility : | 0.0415 mg/ml ; 0.000191 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.52 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H332-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 |
---|---|---|
entspr. 4-Oxo-pyrimidin, POCl3; | ||
d.entspr.Hydroxypyrimidin,POCl3; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: hydrogenchloride / 1,4-dioxane / 24 h / 90 °C / Sealed tube 2: trichlorophosphate / 12 h / 106 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
73% | With trichlorophosphate at 106℃; for 12h; | 1 4-chloro-2-(methylthio)thieno[3, 2-d]pyrimidine (intermediate 11 in Scheme 2) Phosphorus oxychloride (17.9 ml, 192 mmol) was added to compound 10 (3.80 g, 19.2 mmol) in a reaction flask and heated at 106 °C (reflux) for 12h. The reaction was followed by TLC. When reaction was completed, the phosphorus oxychloride was removed by distillation and the remaining reaction mixture was cooled down to 0 °C, then it was quenched by dropwise addition of saturated aqueous sodium bicarbonate until pH 7 was obtained. The aqueous layer was extracted with DCM (thrice) and the combined organic layers were washed with brine and then concentrated under reduced pressure. The product was obtained as a white powder(3.04 g, 73%).’H NMR (500 MHz, CDC13) ö 7.98 (d, J= 5.5 Hz, 1H), 7.45 (d, J= 5.5 Hz, 1H), 2.65 (s, 3H). ‘3C NMR (126 MHz, CDC13) ö 168.9, 162.5, 154.6, 137.5, 126.1, 124.2, 14.7. MS [ESIH1 m/z: 217.03 and 219.03 [M+Hjb |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
91% | With ammonium hydroxide at 90℃; for 12h; | 1 2-(methylthio,)thieno[3, 2-d]pyrimidin-4-amine (intermediate 12 in Scheme 2) Ammonium hydroxide 28% (18.7 ml, 592 mmol) was added to intermediate 11 (1.28 g, 5.93 mmol). The reaction was heated to 90 °C for 12h (overnight). The reaction was followed by TLC. The mixture was then allowed to cool to RT, filtered, washed with water and air dried. The product was obtained as a light green powder (1.06 g, 91%).’H NMR (500 MHz, DMSO) ö 8.06 (d, J 5.4 Hz, 1H), 7.48 (s, 2H), 7.26 (d, J= 5.3 Hz, 1H), 2.46 (s, 3H). ‘3C NMR (126 MHz, DMSO) ö 166.7, 160.5, 157.7, 133.7, 123.6, 110.8, 13.3. MS [ESIi m/z: 198.05 [M+Hj |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: ammonium hydroxide / 12 h / 90 °C 2: toluene / 48 h / 130 °C |
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