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CAS No. : | 865815-09-4 | MDL No. : | MFCD12757290 |
Formula : | C9H11ClF3N | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | RSQQUJNUAPWZKX-RGMNGODLSA-N |
M.W : | 225.64 | Pubchem ID : | 53484853 |
Synonyms : |
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.33 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 50.89 |
TPSA : | 26.02 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.64 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 2.87 |
Log Po/w (WLOGP) : | 4.35 |
Log Po/w (MLOGP) : | 3.19 |
Log Po/w (SILICOS-IT) : | 2.61 |
Consensus Log Po/w : | 2.61 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.23 |
Solubility : | 0.132 mg/ml ; 0.000586 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.08 |
Solubility : | 0.189 mg/ml ; 0.00084 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.36 |
Solubility : | 0.098 mg/ml ; 0.000435 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.81 |
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 |
---|---|---|
70% | With sodium hydroxide; In water; at 20.0℃; for 1.0h; | To a 50-mL round-bottom flask was added 70.3 (320 mg, 1.43 mmol, 1.00 equiv) and sodium hydroxide (80 mg, 2.00 mmol, 1.40 equiv) in H20 (20 mL). The resulting solution was stirred for 1 h at room temperature and was then extracted with EtOAc (20 mL). The organic layer was combined and concentrated under reduced pressure. This afforded 190 mg (70%>) of the title compound as light yellow oil. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
60% | With hydrogenchloride; In 1,4-dioxane; methanol; at 20.0℃; for 1.0h; | To a stirred solution of 70.2 (700 mg, 2.39 mmol, 1.00 equiv) in CH3OH (4 mL) was added 4N HCI in 1 ,4-dioxane (2 mL) dropwise. The resulting solution was stirred for 1 h at room temperature and then concentrated under reduced pressure. Solid was precipitated by the addition of Et20 (5 mL). The solid was filtered and dried affording title compound as a white solid (0.32 g, 60%). |
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