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CAS No. : | 163706-58-9 | MDL No. : | MFCD15832982 |
Formula : | C16H22F3N5O4S2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | ZGVUPMJCZYBIDI-IDTAVKCVSA-N |
M.W : | 469.50 | Pubchem ID : | 10600409 |
Synonyms : |
|
Num. heavy atoms : | 30 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.69 |
Num. rotatable bonds : | 10 |
Num. H-bond acceptors : | 10.0 |
Num. H-bond donors : | 4.0 |
Molar Refractivity : | 106.31 |
TPSA : | 176.15 Ų |
GI absorption : | Low |
BBB permeant : | No |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -7.53 cm/s |
Log Po/w (iLOGP) : | 2.72 |
Log Po/w (XLOGP3) : | 2.3 |
Log Po/w (WLOGP) : | 2.0 |
Log Po/w (MLOGP) : | -0.48 |
Log Po/w (SILICOS-IT) : | 0.84 |
Consensus Log Po/w : | 1.48 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 1.0 |
Egan : | 1.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.76 |
Solubility : | 0.0812 mg/ml ; 0.000173 mol/l |
Class : | Soluble |
Log S (Ali) : | -5.64 |
Solubility : | 0.00108 mg/ml ; 0.00000231 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -2.97 |
Solubility : | 0.503 mg/ml ; 0.00107 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 4.71 |
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 |
---|---|---|
75% | With potassium carbonate In isopropyl alcohol for 2 h; Reflux | The crude product obtained in Example 38 (60.3 g)And potassium carbonate (199g, 1.44mol)Added to 600 ml of isopropanol,Heat to reflux for 2 h. Concentrate to dryness under reduced pressure, add 300ml water, acetic acid to adjust the pH ~ 7,After stirring 0.5 h, the mixture was filtered and the filter cake was dried to give 33.8 g of pale yellow solid.The three-step total yield was 75percent (based on the compound of formula (10)) and the HPLC purity was 97.9percent. |
33.8 g | With potassium carbonate In isopropyl alcohol for 2 h; Reflux | The crude product obtained in Example 38 (60.3 g) and potassium carbonate (199 g, 1.44 mol) were added to 600 ml of isopropanol and heated under reflux for 2 h. The mixture was concentrated to dryness under reduced pressure, 300 ml of water was added, and the pH was adjusted to 7 with acetic acid. After stirring for 0.5 h, the filter cake was dried to give a yellowish color.33.8 g of color solid, 75percent overall yield over three steps (based on compound of formula (10)),HPLC purity 97.9percent. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
9 g | Stage #1: With sodium hydride In N,N-dimethyl-formamide at 0 - 5℃; for 0.5 h; Stage #2: at 70 - 80℃; for 2.5 h; |
Sodium hydride (4.2 g, 0.105 mol) was added to a solution of DMF (30 mL) and then at 0~5 ° C,The compound 3,3,3-trifluoropropanethiol prepared in Example 6 was added(8g, 0.06mol), the reaction was stirred for half an hour while maintaining the temperature,A solution of compound VII obtained in Example 7 in DMF (20 mL)After the addition was completed, the reaction solution was warmed to 70~80 ° C and incubated for 2.5 hours to complete the reaction. The reaction solution was cooled to room temperature,Water (100 mL) was added, a yellow solid was precipitated, suction filtered,The filter cake was recrystallized from a mixed solution of ethanol (40 mL) and water (30 mL), and suction-filtered to give TEPAD, a known canonical intermediate of cangrelor, Compound I: 9 g, HPLC purity 99.9percent The six-step total molar yield of TEPAD, a known key intermediate to cangrelor, was 36.7percent. |