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CAS No. : | 681508-70-3 | MDL No. : | MFCD05864752 |
Formula : | C12H14F3NO | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | KKEZLXOOIIFZGD-UHFFFAOYSA-N |
M.W : | 245.24 | Pubchem ID : | 22097674 |
Synonyms : |
|
Num. heavy atoms : | 17 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.5 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 62.05 |
TPSA : | 23.47 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.81 cm/s |
Log Po/w (iLOGP) : | 2.27 |
Log Po/w (XLOGP3) : | 2.8 |
Log Po/w (WLOGP) : | 3.44 |
Log Po/w (MLOGP) : | 2.68 |
Log Po/w (SILICOS-IT) : | 2.6 |
Consensus Log Po/w : | 2.76 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.25 |
Solubility : | 0.137 mg/ml ; 0.000558 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.95 |
Solubility : | 0.275 mg/ml ; 0.00112 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.21 |
Solubility : | 0.152 mg/ml ; 0.000618 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.9 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H319 | 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 |
---|---|---|
59% | With sodium t-butanolate In toluene at 120℃; for 1 h; Microwave irradiation | Reference Example 4 Synthesis of Compound 10 [Show Image] [Show Image] Under the nitrogen atmosphere, toluene was added to BINAP (187 mg, 0.3 mmol), Pd2(dba)3 (92 mg, 0.1 mmol), sodium tert-butoxide (1.19 g, 12.0 mmol), Compound 8 (1.14 g, 11.2 mmol), and Compound 9 (1.36 ml, 10.0 mmol) to react them at 120°C for 1 hour under microwave irradiation. The reaction solution was filtered using Celite, and the solid was washed with ethyl acetate. The filtrate and the washing solution were combined, and concentrated under reduced pressure, and the resulting residue was purified by silica gel column chromatography (hexane-ethyl acetate) to obtain Compound 10 (1.45 g, yield 59percent). mp 97-98°C 1H-NMR (CDCl3 / TMS) δppm: 1.49-1.56 (m, 2H), 1.62-1.74 (m, 2H), 2.03 (brs, 2H), 3.03-3.10 (m, 2H), 3.63-3.71 (m, 2H), 3.93 (brs, 1H), 6.97 (br, 2H), 7.48 (d, J = 8.7Hz, 2H). |
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