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CAS No. : | 96761-85-2 | MDL No. : | MFCD02323390 |
Formula : | C24H15Br3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | JKCQADHKVQXKFF-UHFFFAOYSA-N |
M.W : | 543.09 | Pubchem ID : | 4576280 |
Synonyms : |
|
Num. heavy atoms : | 27 |
Num. arom. heavy atoms : | 24 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 0.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 125.85 |
TPSA : | 0.0 Ų |
GI absorption : | Low |
BBB permeant : | No |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -3.32 cm/s |
Log Po/w (iLOGP) : | 4.75 |
Log Po/w (XLOGP3) : | 8.87 |
Log Po/w (WLOGP) : | 8.98 |
Log Po/w (MLOGP) : | 7.99 |
Log Po/w (SILICOS-IT) : | 8.65 |
Consensus Log Po/w : | 7.85 |
Lipinski : | 2.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 1.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.17 |
Log S (ESOL) : | -9.26 |
Solubility : | 0.000000302 mg/ml ; 0.0000000006 mol/l |
Class : | Poorly soluble |
Log S (Ali) : | -8.76 |
Solubility : | 0.000000953 mg/ml ; 0.0000000018 mol/l |
Class : | Poorly soluble |
Log S (SILICOS-IT) : | -12.27 |
Solubility : | 0.0000000003 mg/ml ; 0.0 mol/l |
Class : | Insoluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 2.52 |
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 |
---|---|---|
93% | With ethylenediamine; trifluoroacetic acid In nitromethane for 36 h; Reflux | General procedure: To a solution of aryl methyl ketone (1, 1.5mmol) in dry nitromethane (1.5mL) was added trifluoroacetic acid (0.045 mL, 0.6mmol) and ethylenediamine (0.020 mL, 0.3mmol). The mixture was stirred at reflux and detected by TLC. After completion of the reaction, the reaction mixture was cooled to room temperature, quenched with saturated NH4Cl, extracted with Ethyl acetate. Combined organic layers were washed with brine, dried over Na2SO4, and concentrated. The residue was purified by silica gel column chromatography to give product 2. |
79% | With para-dodecylbenzenesulfonic acid In neat (no solvent) at 130℃; for 4 h; Green chemistry | General procedure: A mixture of acetophenone (3 mmol) and DBSA (0.6 mmol) was heated at 130 °C in a preheated oil bath for 3–8 hours. After completion of the reaction as indicated by thin layer chromatography (TLC), the reaction mixture was cooled to room temperature and diluted with equal volumes of saturated solution of NaHCO3 and brine (5 mL + 5 mL). The resulting solution was extracted with ethyl acetate (10 mL × 3) and the organic layers were combined, dried over anhydrous Na2SO4 and evaporated under reduced pressure to dryness. The crude product obtained was purified by silica gel (60–120 mesh size) column chromatography using 1–2percent ethyl acetate in heptane as the eluent to afford the desired products in pure form. |
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