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CAS No. : | 126930-72-1 | MDL No. : | MFCD00191386 |
Formula : | C18H29Br | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | RFFMRBISTZHCNY-UHFFFAOYSA-N |
M.W : | 325.33 | Pubchem ID : | 15120506 |
Synonyms : |
|
Num. heavy atoms : | 19 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.67 |
Num. rotatable bonds : | 11 |
Num. H-bond acceptors : | 0.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 91.98 |
TPSA : | 0.0 Ų |
GI absorption : | Low |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -1.92 cm/s |
Log Po/w (iLOGP) : | 4.75 |
Log Po/w (XLOGP3) : | 8.96 |
Log Po/w (WLOGP) : | 6.91 |
Log Po/w (MLOGP) : | 6.27 |
Log Po/w (SILICOS-IT) : | 7.1 |
Consensus Log Po/w : | 6.8 |
Lipinski : | 1.0 |
Ghose : | None |
Veber : | 1.0 |
Egan : | 1.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -7.01 |
Solubility : | 0.0000318 mg/ml ; 0.0000000978 mol/l |
Class : | Poorly soluble |
Log S (Ali) : | -8.85 |
Solubility : | 0.000000461 mg/ml ; 0.0000000014 mol/l |
Class : | Poorly soluble |
Log S (SILICOS-IT) : | -8.06 |
Solubility : | 0.0000028 mg/ml ; 0.0000000086 mol/l |
Class : | Poorly soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 2.27 |
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 |
---|---|---|
60% | With potassium carbonate; hydrazine In 2,2'-[1,2-ethanediylbis(oxy)]bisethanol for 15 h; Heating / reflux | Hydrazine monohydrate (23.6 ml, 4.5 eq) and then potash (24.3 g, 4 eq) are added to a solution of WP59 prepared according to example 15 (36.5 g, 108.87 mmol) in tri(ethylene glycol) (180 ml). The mixture is stirred at reflux for approximately 15 hours. After cooling, it is poured into water, acidified with concentrated HCl, then extracted with dichloromethane. The organic phase is washed with water, dried on magnesium sulfate, filtered and concentrated under reduced pressure. The residue is purified by flash chromatography on a silica gel (pentane 100percent) to yield 21.2 g (60percent, not optimized) of a colorless oil. Analyses identical to the literature. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
32 mg | Stage #1: With magnesium In tetrahydrofuran at 20℃; for 1 h; Stage #2: for 0.5 h; Cooling with ice Stage #3: With hydrogenchloride In tetrahydrofuran at 20℃; for 0.5 h; |
Magnesium (3.3 g), tetrahydrofuran (20ml) were placed in aflask, and tetrahydrofuran (100ml) solution of 1-bromo-4-dodecylbenzene (40.1g) was added dropwise slowly at a rate to maintain reflux, and (4-dodecylphenyl) magnesium bromide was prepared. This was cooled in anice-water bath, and trimethyl borate (15.4g) was dropped slowly. After stirringfor 1 hour at room temperature, water and then concentrated hydrochloric acid(16 ml) were added, and stirred for 30 minutes. After extraction with ethylacetate, it was washed with water, dried over anhydrous sodium sulfate, andconcentrated to give (4-dodecylphenyl) boronic acid (32 g). |
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