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CAS No. : | 1301205-62-8 | MDL No. : | MFCD18410706 |
Formula : | C10H8BBrO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | MEZCZWDLMIBKID-UHFFFAOYSA-N |
M.W : | 250.88 | Pubchem ID : | 67302816 |
Synonyms : |
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 10 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 61.47 |
TPSA : | 40.46 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) : | -5.86 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 2.77 |
Log Po/w (WLOGP) : | 1.28 |
Log Po/w (MLOGP) : | 2.05 |
Log Po/w (SILICOS-IT) : | 1.0 |
Consensus Log Po/w : | 1.42 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.6 |
Solubility : | 0.0626 mg/ml ; 0.000249 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.28 |
Solubility : | 0.133 mg/ml ; 0.000531 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.82 |
Solubility : | 0.0379 mg/ml ; 0.000151 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 2.01 |
Signal Word: | Warning | Class: | |
Precautionary Statements: | P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362-P403+P233-P501 | UN#: | |
Hazard Statements: | H315-H319-H335 | Packing Group: | |
GHS Pictogram: |
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* 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 |
---|---|---|
82% | With 2,2,6,6-tetramethyl-piperidine; n-butyllithium; Triisopropyl borate In tetrahydrofuran; hexane at -74 - 20℃; Inert atmosphere; Cooling with methanol-dry ice; | 6 In a nitrogen atmosphere, 2,2,6,6-tetramethylpiperidine (8.2 g, 58 mmol, 1.5 eq.) was dissolved in anhydrous THF (80 ml), and the resulting solution was cooled to -30° C. in dry ice/methanol bath. To this solution, an n-butyllithium/hexane solution (1.6 mol/L, 37 mL, 59 mmol, 1 eq. to TMP) was added dropwise, followed stirring at -20° C. for 20 minutes. The reaction mixture was cooled to -74° C., and triisopropyl borate (18 mL, 78 mmol, 2 eq.) was added. After 5 minutes, a 2-bromonaphthalene/anhydrous THF solution (8 g, 39 mmol/15 mL) was dropped over 10 minutes. The reaction mixture was stirred for 10 hours in a range of -74° C. and room temperature, and left for a night. The reaction mixture was cooled in water bath, quenched with a 5% solution of hydrochloric acid (100 ml) gradually, and washed with toluene (100 ml). This was extracted with a 5% solution of sodium hydroxide (150 ml), a water phase was collected and cooled in ice bath, and the pH of the resultant was adjusted to 2 by adding concentrated hydrochloric acid gradually. The resulting solids were separated by filtration and washed with water to obtain intermediate B2 which are white solids (8.0 g, yield 82%). |
With n-butyllithium; 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical; Triisopropyl borate In tetrahydrofuran at -78 - 20℃; Inert atmosphere; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
38% | With tetrakis(triphenylphosphine) palladium(0); potassium carbonate In 1,2-dimethoxyethane; water for 6h; Reflux; Inert atmosphere; |