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CAS No. : | 88223-35-2 | MDL No. : | MFCD12031333 |
Formula : | C21H25Br | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | AVCNDQUBVOMMSL-UHFFFAOYSA-N |
M.W : | 357.33 | Pubchem ID : | 22381647 |
Synonyms : |
|
Num. heavy atoms : | 22 |
Num. arom. heavy atoms : | 12 |
Fraction Csp3 : | 0.43 |
Num. rotatable bonds : | 6 |
Num. H-bond acceptors : | 0.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 100.93 |
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 : | Yes |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -2.54 cm/s |
Log Po/w (iLOGP) : | 4.31 |
Log Po/w (XLOGP3) : | 8.36 |
Log Po/w (WLOGP) : | 7.1 |
Log Po/w (MLOGP) : | 6.28 |
Log Po/w (SILICOS-IT) : | 7.43 |
Consensus Log Po/w : | 6.69 |
Lipinski : | 1.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 1.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -7.33 |
Solubility : | 0.0000167 mg/ml ; 0.0000000468 mol/l |
Class : | Poorly soluble |
Log S (Ali) : | -8.23 |
Solubility : | 0.00000212 mg/ml ; 0.0000000059 mol/l |
Class : | Poorly soluble |
Log S (SILICOS-IT) : | -9.19 |
Solubility : | 0.000000233 mg/ml ; 0.0000000007 mol/l |
Class : | Poorly soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 3.18 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H315-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 |
---|---|---|
92.7% | With N-Bromosuccinimide In acetone at 80℃; for 3 h; Inert atmosphere | A mixture of 9,9-Di(n-butyl)fluorene (26 g, 92 mmol) and NBS (16.5 g, 92 mmol) in acetone (200 mL) was stirred under nitrogen at 80 °C for 3 h. After cooling to room temperature, the solution was poured into cold water and the resulting mixture was extracted with DCM (3 * 200 mL). The combined organic layers were washed with water, dried over anhydrous sodium sulfate, filtered, and concentrated to dryness. The crude product was purified by short-column chromatography on silica gel using petroleum ether as eluent to afford the desired product as a colorless solid 7 (29.2 g, 92.7percent yield); m.p. 58-61 °C. 1H NMR (400 MHz, CDCl3): δ (ppm): 7.64-7.66 (m, 1H), 7.50-7.55 (m, 1H), 7.43-7.47 (m, 2H), 7.31-7.34 (m, 3H), 1.88-1.96 (m, 4H), 1.03-1.12 (m, 4H), 0.68 (t, 6H, J = 7.4 Hz), 0.52-0.63 (m, 4H). |
78% | With iron(III) oxide; bromine In benzene at 40℃; for 2 h; | After the 9,9-dibutyl-9H-fluorene 3g (10.77mmol dissolved in benzene, Bromine 1,89g (11.75mmol) and Iron (III) oxide Insert the 1.91g (12.93mmol) after 2 hours of reaction at 40 . A column CH2Cl2-hexane (1: 3) separated by a 78percent yield Obtained. |
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