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CAS No. : | 16499-63-1 | MDL No. : | MFCD09954868 |
Formula : | C9H4ClF3N2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | SUEYSWZUHIYBDP-UHFFFAOYSA-N |
M.W : | 232.59 | Pubchem ID : | 34176186 |
Synonyms : |
|
Num. heavy atoms : | 15 |
Num. arom. heavy atoms : | 10 |
Fraction Csp3 : | 0.11 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 5.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 49.55 |
TPSA : | 25.78 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.31 cm/s |
Log Po/w (iLOGP) : | 2.04 |
Log Po/w (XLOGP3) : | 3.39 |
Log Po/w (WLOGP) : | 4.45 |
Log Po/w (MLOGP) : | 2.87 |
Log Po/w (SILICOS-IT) : | 3.53 |
Consensus Log Po/w : | 3.26 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.85 |
Solubility : | 0.0332 mg/ml ; 0.000143 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.61 |
Solubility : | 0.057 mg/ml ; 0.000245 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.84 |
Solubility : | 0.00338 mg/ml ; 0.0000145 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.56 |
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 |
---|---|---|
91.38% | at 0℃; for 2 h; Reflux | Triethyl amine (29.3 ml, 210 mmol) was added to a mixture of intermediate 14-b (8.00 g,37.4 mmol) in phosphorus oxychloride (331 g, 2.16 mol) at 0°C. The mixture was refluxed for 2 hours. The solvent was evaporated under vacuum. The residue was dissolved in ethyl acetate (200 ml) and the mixture was added to ice (200 g). The separated organic layer was washed successively with water (1 x 100 ml), 10percent sodium bicarbonate aqueous solution (2x 100 ml), water (1 xlOO ml) and brine (1 x 100 ml). The separated organic layer was dried over sodium sulfate, filtered and concentrated under vacuum. The residue was purified by column chromatography over silica gel (eluent: petroleum ether/ethyl acetate 1/0 to 1 / 1) to give intermediate 14 (7.97 g, 91.38percent).1H NMR (400 MHz, CDC13) ö ppm 7.89 - 8.06 (m, 1 H) 8.22 (d, J=7.50 Hz, 1 H) 8.31 (d,J=8.38 Hz, 1 H) 9.11 (s, 1 H) |
91.38% | at 0℃; for 2 h; Reflux | Triethyl amine (29.3 ml, 210 mmol) was added to a mixture of intermediate 77-b(8.00 g, 37.4 mmol) in phosphorus oxychloride (331 g, 2.16 mol) at 0°C. The mixturewas refluxed for 2 hours. The solvent was evaporated under vacuum. The residue wasdissolved in ethyl acetate (200 ml) and the mixture was added to ice (200 g). Theseparated organic layer was washed successively with water (1 x 100 ml), 10percent sodium bicarbonate aqueous solution (2 x 100 ml), water (1 xlOO ml) and brine (1 x 100 ml). The separated organic layer was dried over sodium sulfate, filtered and concentrated under vacuum. The residue was purified by column chromatography over silica gel(eluent: petroleum ether/ethyl acetate 1/0 to 1/1) to give intermediate 77 (7.97 g,91.38percent).1H NMR (400 MHz, CDC13) ö ppm 7.89 - 8.06 (m, 1 H) 8.22 (d, J=7.50 Hz, 1 H) 8.31 (d, J=8.38 Hz, 1 H) 9.11 (s, 1 H) |
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