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CAS No. : | 151417-38-8 | MDL No. : | MFCD07369795 |
Formula : | C24H15I3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | KGLWDSJGGFTHHD-UHFFFAOYSA-N |
M.W : | 684.09 | Pubchem ID : | 10842293 |
Synonyms : |
|
Num. heavy atoms : | 27 |
Num. arom. heavy atoms : | 24 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 0.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 140.9 |
TPSA : | 0.0 Ų |
GI absorption : | Low |
BBB permeant : | No |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -4.26 cm/s |
Log Po/w (iLOGP) : | 4.67 |
Log Po/w (XLOGP3) : | 8.75 |
Log Po/w (WLOGP) : | 8.5 |
Log Po/w (MLOGP) : | 8.28 |
Log Po/w (SILICOS-IT) : | 9.52 |
Consensus Log Po/w : | 7.94 |
Lipinski : | 2.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 1.0 |
Muegge : | 3.0 |
Bioavailability Score : | 0.17 |
Log S (ESOL) : | -10.05 |
Solubility : | 0.0000000605 mg/ml ; 0.0000000001 mol/l |
Class : | Insoluble |
Log S (Ali) : | -8.63 |
Solubility : | 0.0000016 mg/ml ; 0.0000000023 mol/l |
Class : | Poorly soluble |
Log S (SILICOS-IT) : | -12.38 |
Solubility : | 0.0000000003 mg/ml ; 0.0 mol/l |
Class : | Insoluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 2.78 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P264-P280-P337+P313-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | 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 |
---|---|---|
89% | With sulfated tungstate In neat (no solvent) at 130℃; for 10 h; | General procedure: In round bottom flask equipped with condenser a mixture of aryl alkyl ketones (3mmol) and sulfated tungstate (20 wt. percent) were stirred at 130 C, the progress of the reaction was monitored by TLC. After disapperance of the aryl alkyl ketones and the reaction was continued for additional time of 2 h. The reaction mixture was cooled, diluted with 30 mL of ethyl acetate and filtered to recover the catalyst. The filtrate was washed with 10 mL of water, dried over sodium sulfate and concentrated under reduced pressure. The residue was purified by column chromatography on silica gel ( 60-120) with (PE:EA=9:1) as eluent to get pure 1,3,5-arylenzenes. |
72% | With para-dodecylbenzenesulfonic acid In neat (no solvent) at 130℃; for 4 h; Green chemistry | General procedure: A mixture of acetophenone (3 mmol) and DBSA (0.6 mmol) was heated at 130 °C in a preheated oil bath for 3–8 hours. After completion of the reaction as indicated by thin layer chromatography (TLC), the reaction mixture was cooled to room temperature and diluted with equal volumes of saturated solution of NaHCO3 and brine (5 mL + 5 mL). The resulting solution was extracted with ethyl acetate (10 mL × 3) and the organic layers were combined, dried over anhydrous Na2SO4 and evaporated under reduced pressure to dryness. The crude product obtained was purified by silica gel (60–120 mesh size) column chromatography using 1–2percent ethyl acetate in heptane as the eluent to afford the desired products in pure form. |
60% | With ethylenediamine; trifluoroacetic acid In nitromethane for 48 h; Reflux | General procedure: To a solution of aryl methyl ketone (1, 1.5mmol) in dry nitromethane (1.5mL) was added trifluoroacetic acid (0.045 mL, 0.6mmol) and ethylenediamine (0.020 mL, 0.3mmol). The mixture was stirred at reflux and detected by TLC. After completion of the reaction, the reaction mixture was cooled to room temperature, quenched with saturated NH4Cl, extracted with Ethyl acetate. Combined organic layers were washed with brine, dried over Na2SO4, and concentrated. The residue was purified by silica gel column chromatography to give product 2. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
13.3% | With iodine; sodium hydrogencarbonate; sodium thiosulfate; acetic acid In toluene | Example 1 (Preparation of 1,3,5-tris(4-iodophenyl)benzene) 116 g of 1,3,5-triphenylbenzene, 19 mL of concentrated sulfuric acid as a catalyst, and 1520 mL of 80percent acetic acid as a reaction solvent were placed in a 2 L capacity flask, and the mixture was heated to a temperature of 70°C with stirring. Then, 143 g of iodine and 69.3g of orthoperiodic acid were added 1/10 at a time over about 2 hours and a half into a flask, followed by reacting for 6 hours with stirring, to obtain a reaction product containing white precipitates. Toluene was added to the reaction mixture to dissolve the precipitates therein, and the toluene layer was separated from the water layer. The toluene layer was washed with an aqueous solution of sodium hydrogencarbonate and then with an aqueous solution of sodium thiosulfate. The organic layer was then concentrated and subjected to silica gel chromatography and the reaction product was separated, which was recrystallized from ethanol/toluene/, thereby providing 34.6g of desired 1,3,5-tris(4-iodophenyl)benzene as white needle crystals. The yield was 13.3percent. |
[ 866996-02-3 ]
4-Ethyl-1-iodo-2-methylbenzene
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