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CAS No. : | 1049744-89-9 | MDL No. : | MFCD04966827 |
Formula : | C6H7ClF3N3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | LCEPARDLEACIDZ-UHFFFAOYSA-N |
M.W : | 213.59 | Pubchem ID : | 16495384 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.17 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 5.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 43.41 |
TPSA : | 50.94 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) : | -6.1 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 2.11 |
Log Po/w (WLOGP) : | 3.15 |
Log Po/w (MLOGP) : | 1.59 |
Log Po/w (SILICOS-IT) : | 0.9 |
Consensus Log Po/w : | 1.55 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.7 |
Solubility : | 0.423 mg/ml ; 0.00198 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.81 |
Solubility : | 0.33 mg/ml ; 0.00155 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.6 |
Solubility : | 0.534 mg/ml ; 0.0025 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 |
---|---|---|
15.4 g | Stage #1: With hydrazine In ethanol at 100℃; for 3 h; Stage #2: With hydrogenchloride In ethanol |
(1) 2-chloro-5- (trifluoromethyl) pyridine (25g), hydrazine was added to the catcher (100percent) (100) in ethanol (60), and stirring for 3 hours at 100 ° C, concentrated under reduced pressure to the reaction solution and the organic layer was separated by adding chloroform and water to the residue, dried over anhydrous sodium sulfate, evaporated to remove the solvent under reduced pressure, and 4N hydrochloric acid to the residue-by adding an ethanol solution of 5- (trifluoromethyl Romero butyl) pyridine-2-yl hydrazine hydrochloride (15.4g). |
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