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CAS No. : | 858855-11-5 | MDL No. : | MFCD16999931 |
Formula : | C6H4BrIO | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | KGVIGGKRRGGQMM-UHFFFAOYSA-N |
M.W : | 298.90 | Pubchem ID : | 69399669 |
Synonyms : |
|
Num. heavy atoms : | 9 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 48.88 |
TPSA : | 20.23 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.06 cm/s |
Log Po/w (iLOGP) : | 2.13 |
Log Po/w (XLOGP3) : | 2.91 |
Log Po/w (WLOGP) : | 2.76 |
Log Po/w (MLOGP) : | 3.15 |
Log Po/w (SILICOS-IT) : | 3.03 |
Consensus Log Po/w : | 2.79 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.02 |
Solubility : | 0.0286 mg/ml ; 0.0000955 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -3.0 |
Solubility : | 0.302 mg/ml ; 0.00101 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.61 |
Solubility : | 0.0727 mg/ml ; 0.000243 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 2.19 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-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 |
---|---|---|
71% | Stage #1: With boron trifluoride diethyl etherate In tetrahydrofuran at -40 - -30℃; for 0.166667 h; Inert atmosphere Stage #2: With tert.-butylnitrite In tetrahydrofuran at -30 - 20℃; for 1.5 h; Inert atmosphere Stage #3: With iodine; potassium iodide In acetonitrile at 20℃; for 4 h; Inert atmosphere |
To a solution of 1 (2.50 g, 13.30 mmol) in dry THF (12 mL) at -30 to -40 °C in a dry ice- MeCN bath was added boron trifluoride diethyl etherate (BF3 Et20, 4.92 mL, 39.90 mmol) dropwise under N2. After the mixture was stirred at -30 °C for 10 min, lBuONO (2.39 mL, 19.94 mmol) was added dropwise. The reaction mixture was allowed to warm up to room temperature and stirred for 1.5 h to give a suspension. Petroleum ether (50 mL) was added to give more precipitate. The supernatant was removed by decantation and the solid left was washed with petroleum ether to afford a white solid. This solid was dissolved in dry MeCN (20 mL) and cooled in an ice bath. KI (11.00 g, 66.26 mmol) and I2 (6.00 g, 23.64 mmol) were added. The reaction mixture was stirred at room temperature for 4 h before saturated Na2S203 solution (50 mL) was added to quench the reaction. The mixture was extracted with ethyl acetate three times. The combined organic extracts were washed with water followed by brine, dried over anhydrous Na2S04, and filtered through a pad of Celite. The solvent was removed and the resultant residue was purified by silica gel column chromatography using a mixture of ethyl acetate and petroleum ether (v/v 1 :9) as eluent to give 2 as a pale solid (2.83 g, 71percent); 1H NMR (CDC13) δ 7.50 (d, J= 8.5 Hz, 1H), 7.16 (d, J= 2.2 Hz, 1H), 6.84 (dd, J = 2.2, 8.5 Hz, 1H), 5.39 (s, 1H) ppm. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
47% | With potassium iodate; sulfuric acid; potassium iodide In water at 20℃; for 18 h; | KI (3.32 g, 20 mmol) and KIO3 (1.86 g, 8.7 mmol) were added to a stirred suspension of 3-bromophenol (5.00 g, 28.9 mmol) in a mixed solvent of H2O (120 mL) and H2SO4 (3 mL),and the mixture was stirred at r.t. After 18 h, the reaction was quenched with Na2S2O4 aq. and filtrated with Celite. The solution was extracted with EtOAc, and the organic layer was washed with brine and NaHCO3 aq., dried over Na2SO4. The solvent was removed under reduced pressure, and the residue was purified by column chromatography on silica gel(hexane) and preparative SEC using CHCl3 as the eluent, to give 2 as a white solid (4.08 g,47percent). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
96% | With potassium carbonate In acetone at 20℃; for 12 h; | To a solution of 5-bromo-2-iodo-phenol (1.00 g, 3.35 mmol) in acetone (10.0 mL) was added iodomethane (951 mg, 6.70 mmol) and anhydrous potassium carbonate (926 mg, 6.70 mmol) at it. The reaction mixture was stirred at it for 12 hrs. On completion, the reaction mixture was filtered. The filtrate was concentrated in vacuo. The residue was purified by silica gel chromatography (petroleum ether) to give the title compound (1.00 g, 96percent yield). MR (400MHz, CDC13) δ = 7.61 (d, J =8.4 Hz, 1H), 6.95 (d, J =1.8 Hz, 1H), 6.87 (dd, J =8.4 Hz, 1.8 Hz, 1H), 3.89 (s, 3H). |
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