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CAS No. : | 733757-89-6 | MDL No. : | MFCD11044974 |
Formula : | C12H16F3N3O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | XMKZXGSZQPUXKJ-UHFFFAOYSA-N |
M.W : | 291.27 | Pubchem ID : | 50992799 |
Synonyms : |
|
Num. heavy atoms : | 20 |
Num. arom. heavy atoms : | 5 |
Fraction Csp3 : | 0.67 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 6.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 68.77 |
TPSA : | 58.22 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) : | -6.73 cm/s |
Log Po/w (iLOGP) : | 2.21 |
Log Po/w (XLOGP3) : | 1.89 |
Log Po/w (WLOGP) : | 3.34 |
Log Po/w (MLOGP) : | 1.84 |
Log Po/w (SILICOS-IT) : | 2.5 |
Consensus Log Po/w : | 2.36 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.76 |
Solubility : | 0.509 mg/ml ; 0.00175 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.74 |
Solubility : | 0.536 mg/ml ; 0.00184 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.18 |
Solubility : | 0.192 mg/ml ; 0.000659 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 2.7 |
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 |
---|---|---|
28% | With hydrazine hydrate In ethanol at 50℃; for 24 h; | A solution of 1-tert-butoxycarbonyl-4-(trifluoroacetyl)-3-piperidinone (D6, 23.6 g, 0.08 mol) in ethanol (250 ml) was treated with hydrazine monohydrate (4.16 ml, 0.086 mol). The mixture was allowed to stir at 50° C. for 24 h. The reaction mixture was cooled to room temperature and then evaporated under reduced pressure. The resulting mixture was partitioned between ethyl acetate and brine. The organic layer was separated and dried over sodium sulphate and evaporated under reduced pressure. Residual material was recrystallised from ethyl acetate/n-pentane to give the title compound as a pale yellow solid (6.5 g, 28percent).1H-NMR (400 MHz, CDCl3) δ: 11.13 (1H, br s), 4.40 (2H, m), 3.66 (2H, m), 2.70 (2H, m), 1.48 (9H, s); LC/MS Retention time 2.90 mins/(ES-) 290 (M-H, C12H16F3N3O2 requires 291). |
28% | With hydrazine In ethanol at 50℃; for 24 h; | Description 20: 6-tert-butoxycarbonyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1 H- pyrazolo[3,4-c]pyridineA solution of 1-tert-butoxycarbonyl-4-(trifluoroacetyl)-3-piperidinone (23.6g, O.Oδmol) in ethanol (250ml) was treated with hydrazine monohydrate (4.16ml, 0.086mol). The mixture was allowed to stir at 5O0C for 24h. The reaction mixture was cooled to room temperature and then evaporated under reduced pressure. The resulting mixture was partitioned between ethyl acetate and brine. The organic layer was separated and dried over sodium sulphate and evaporated under reduced pressure. Residual material was recrystallised from ethyl acetate / n-pentane to give the title compound as a pale yellow solid (6.5g, 28percent).LC/MS (ES): Found 290 (ES-), retention time 2.90 mins. Ci2H16F3N3O2 requires 291.1 H-NMR (400MHz, CDCI3): 1.48 (9H, s), 2.70 (2H, m), 3.66 (2H, m), 4.40 (2H, m), 11.13 (1 H, br s), |
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