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CAS No. : | 1611-56-9 | MDL No. : | MFCD00004752 |
Formula : | C11H23BrO | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | XFGANBYCJWQYBI-UHFFFAOYSA-N |
M.W : | 251.20 | Pubchem ID : | 74163 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 1.0 |
Num. rotatable bonds : | 10 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 64.02 |
TPSA : | 20.23 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) : | -4.49 cm/s |
Log Po/w (iLOGP) : | 3.4 |
Log Po/w (XLOGP3) : | 4.71 |
Log Po/w (WLOGP) : | 3.88 |
Log Po/w (MLOGP) : | 3.55 |
Log Po/w (SILICOS-IT) : | 4.07 |
Consensus Log Po/w : | 3.92 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.7 |
Solubility : | 0.0496 mg/ml ; 0.000197 mol/l |
Class : | Soluble |
Log S (Ali) : | -4.86 |
Solubility : | 0.00344 mg/ml ; 0.0000137 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -4.62 |
Solubility : | 0.0061 mg/ml ; 0.0000243 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 3.08 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H315-H319-H335 | 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 |
---|---|---|
98.9% | With hydrogenchloride In diethylene glycol dimethyl ether; water | (2) Sodium Borohydride (16.32 g, 0.43 mole) was dissolved in diglyme (350 ml). To this was added a solution of aluminium trichloride (19.2 g, 0.14 mole) in diglyme (250 ml) maintaining the temperature below 20°. After the addition was complete, the mixture was stirred for 0.5 hour at room temperature. The reducing agent was then added dropwise to a solution of methyl 11-bromoundecanoate* (120 g, 0.43 mole) in diglyme (200 ml) maintaining the temperature at 10°. After the addition was complete the reaction was stirred at 20° for 3 hours and then quenched by pouring onto water (2 L) and concentrated HCl (100 ml). The quenched mixture was stirred for 1 hour then cooled to 15°. The product was filtered off, washed with water (2*500 ml) and dried under vacuum to give 11-bromoundecanol (106.8 g, 98.9percent). * This methyl ester can be produced in quantitative yield by esterifying 11-bromoundecanoic acid with MeOH/H2 SO4 |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
99.2% | With hydrogenchloride In tetrahydrofuran; diethylene glycol dimethyl ether; water | (i) Sodium Borohydride (28.8 g, 0.76 mole) was dissolved in diglyme (700 ml) and THF (300 ml) and the solution cooled to 20° (dissolution of the NaBH4 is slightly exothermic). BF3 OEt2 (145 g, 1.02 mole) was then added dropwise, with external cooling, at such a rate to keep the temperature of the mixture below 15°. After the addition was complete the mixture was stirred for 0.5 hour at 10°. This reducing agent was then added slowly to a solution of 11-bromoundecanoic acid (200 g, 0.76 mole) in THF (400 ml) keeping the temperature below 20°. After the addition was complete, the reaction was stirred at room temperature for 1.5 hours then quenched by pouring onto water (3 L) and concentrated HCl (100 ml). The quenched mixture was stirred for 0.5 hour at room temperature then cooled to 5°. The crystalline product was filtered off, washed with water (3*1 L) and dried under vacuum to give 11-bromoundecanol (189.2 g, 99.2percent). |