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CAS No. : | 75581-11-2 | MDL No. : | MFCD03425972 |
Formula : | C8H9IO | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | FKBRRGQXYZMUNC-UHFFFAOYSA-N |
M.W : | 248.06 | Pubchem ID : | 3854867 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.25 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 50.62 |
TPSA : | 9.23 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) : | -5.75 cm/s |
Log Po/w (iLOGP) : | 2.48 |
Log Po/w (XLOGP3) : | 2.91 |
Log Po/w (WLOGP) : | 2.61 |
Log Po/w (MLOGP) : | 3.03 |
Log Po/w (SILICOS-IT) : | 3.25 |
Consensus Log Po/w : | 2.85 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.59 |
Solubility : | 0.0639 mg/ml ; 0.000257 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.76 |
Solubility : | 0.426 mg/ml ; 0.00172 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.87 |
Solubility : | 0.0336 mg/ml ; 0.000136 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.75 |
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 |
---|---|---|
97% | With N-iodo-succinimide; [bis(trifluoromethanesulfonyl)imidate](triphenylphosphine)gold(I) In dichloromethane; toluene at 20℃; for 14 h; | General procedure: To a stirred solution of the substrate (1 mmol) in CH2Cl2 or (CH2Cl)2 (0.1 M) were added Ph3PAuNTf2 (0.025 mmol, 19 mg; complex Ph3PAuNTf2 toluene, 2:1) followed by N-iodosuccinimide (1.1 mmol, 248 mg). The resulting solution was stirred at r.t. or under reflux until complete conversion of the starting material. After removal of the solvent under reduced pressure, the crude material was purified by flash column chromatography using different gradients of hexanes and EtOAc to obtain the pure desired products. |
96 %Chromat. | With iodine; nitrosonium tetrafluoroborate In acetonitrile at 30℃; for 5 h; Sealed tube | To 45 mL of the reaction tube was added 0.5 mmol of 2-methylanisole, 0.25 mmol of I2, 1.5 mL of acetonitrile solution of nitrosonium tetrafluoroborate (1.5 mL of solution containing 0.1 mmol of nitrosonium tetrafluoroborate) The sealed reaction tube was subjected to a reaction under a magnetic stirring at a controlled temperature of 30 ° C for 5 hours, followed by cooling the reaction system to room temperature. The reaction mixture was purified by column chromatography to give 3-methyl-4-methoxyiodobenzene with a GC internal standard yield of 96percent. The structure of the product was determined using 1H-NMR and 13C-NMR, see Figure 5-6. |
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