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CAS No. : | 70398-89-9 | MDL No. : | MFCD20484423 |
Formula : | C9H11BrS | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | GXLZTSMJUOOUDW-UHFFFAOYSA-N |
M.W : | 231.15 | Pubchem ID : | 12521240 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.33 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 0.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 55.48 |
TPSA : | 25.3 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -4.93 cm/s |
Log Po/w (iLOGP) : | 2.81 |
Log Po/w (XLOGP3) : | 3.92 |
Log Po/w (WLOGP) : | 3.95 |
Log Po/w (MLOGP) : | 4.25 |
Log Po/w (SILICOS-IT) : | 3.55 |
Consensus Log Po/w : | 3.69 |
Lipinski : | 1.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.01 |
Solubility : | 0.0224 mg/ml ; 0.0000967 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -4.15 |
Solubility : | 0.0164 mg/ml ; 0.0000707 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -4.19 |
Solubility : | 0.0149 mg/ml ; 0.0000646 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 1.94 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H317-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% | Stage #1: With sodium hydride In DMF (N,N-dimethyl-formamide) at 0℃; Stage #2: at 20℃; |
Dissolve 4-bromo-benzenethiol (1. 0 g, 5.3 mmol) in dry dimethylformamide (50 mL) and cool to 0°C under nitrogen. Add dry sodium hydride (153 mg, 6. 4 mmol) in portions. After the vigorous gas evolution stops, add 2-bromo-propane (0. 60 mL, 6.4 mmol) and stir the reaction overnight at room temperature. Slowly pour the reaction into water (300 mL) and extract with ethyl acetate (2x150 mL). Wash the combined organic layers with water (100 mL) and brine (100 mL). Dry the organic layer with sodium sulfate, filter and concentrate in vacuo. Chromatograph the resultant residue on a SiO2 column with 5percent ethyl acetate in hexanes to yield l. lg of 1-bromo-4-isopropylsulfanyl- benzene (92percent). XDissolve l-bromo-4-isopropylsulfanyl-benzene (2.5 g, 10.8 mmol) in dry tetrahydrofuran (100 mL) and cool the solution to-78°C. Add 2. 5 M n-butyllithium in hexanes (5.2 mL, 12.9 mmol) dropwise and allow the reaction to warm to-40°C and stir for 30 minutes. Cool the reaction to-78°C and add triisopropyl borate (7. 4 mL, 32. 4 mmol) and allow the reaction to slowly warm to room temperature. Add 10percent aqueous potassium hydroxide (96 mL, 172 mmol) and stir overnight. Slowly pour the reaction into a mixture of concentrated HC1 and ice. Extract the aqueous solution with dichloromethane, dry with sodium sulfate and concentrate in vacuo to yield 1.9 g of the title compound (90percent). |
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