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CAS No. : | 66417-30-9 | MDL No. : | MFCD01631584 |
Formula : | C8H6BrF3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | TWWUWLMGYSLODU-UHFFFAOYSA-N |
M.W : | 239.03 | Pubchem ID : | 2779376 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.25 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 44.11 |
TPSA : | 0.0 Ų |
GI absorption : | Low |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.02 cm/s |
Log Po/w (iLOGP) : | 2.46 |
Log Po/w (XLOGP3) : | 3.86 |
Log Po/w (WLOGP) : | 4.93 |
Log Po/w (MLOGP) : | 4.39 |
Log Po/w (SILICOS-IT) : | 3.96 |
Consensus Log Po/w : | 3.92 |
Lipinski : | 1.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.06 |
Solubility : | 0.0209 mg/ml ; 0.0000875 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -3.56 |
Solubility : | 0.0663 mg/ml ; 0.000278 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.53 |
Solubility : | 0.00705 mg/ml ; 0.0000295 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 1.62 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302 | 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% | at 20℃; for 20 h; | 4- (Trifluoromethyl) toluene (22b, 9.0g, 56 mmol) was placed in round-bottom flask. Then 20 ml TFA and 5.6 ml H2SO4 (28percent of the amount of TFA) were added. NBS (10. Og, 56 mmol, leq) was added to the reaction mixture in small portions. The reaction was allowed to run at ambient temperature overnight. After 2Oh the reaction was worked up. The reaction mixture was poured out to ice cold water (100ml) and the organic layer (oily residue) was separated from the <n="72"/>water layer by extraction with Et2O. The ether layer was collected, dried over Na2SO4 and the solvent was removed. The pure product (7.86g, 59percent yield) as a slightly yellow oil was collected.Structure determination:RP-HPLC Conditions: HP 1100 HPLC chromatograph, Waters 3.9 x 150 mm NovaPak HR C18 column with guard column, 0.010 mL injection, 1.5 mL/min, 1.500 mL injection loop, 254 nm detection, A = water (0.1percent v/v TFA) and B = MeCN (0.1percent v/v TFA) , gradient 10percent B 1 min, 10-80percent B over 9 min, 80-100percent B over 1 min, 100 percentB 1 min, retention time 11.7 min. 1H NMR (400 MHz, CDCl3): δ 2.45 (s, 3H), 7.34 (d, IH), 7.50 (d, IH) , 7.80 (s, IH) . |
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