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Type | HazMat fee for 500 gram (Estimated) |
Excepted Quantity | USD 0.00 |
Limited Quantity | USD 15-60 |
Inaccessible (Haz class 6.1), Domestic | USD 80+ |
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Structure of 1592-20-7
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The BI-3802 was designed by Boehringer Ingelheim and could be obtained free of charge through the Boehringer Ingelheim open innovation portal opnMe.com, associated with its negative control.
4.5
*For Research Use Only !
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Batch number can be found on the product's label following the word 'Batch'.
Search for reports by entering the product batch number.
Batch number can be found on the product's label following the word 'Batch'.
Search for reports by entering the product batch number.
Batch number can be found on the product's label following the word 'Batch'.
Search for reports by entering the product batch number.
Batch number can be found on the product's label following the word 'Batch'.
Search for reports by entering the product batch number.
Batch number can be found on the product's label following the word 'Batch'.
CAS No. : | 1592-20-7 |
Formula : | C9H9Cl |
M.W : | 152.62 |
SMILES Code : | C=CC1=CC=C(CCl)C=C1 |
MDL No. : | MFCD00051362 |
GHS Pictogram: |
![]() ![]() ![]() |
Signal Word: | Danger |
Hazard Statements: | H302-H311-H314-H317 |
Precautionary Statements: | P280-P305+P351+P338-P310 |
Class: | 8 |
UN#: | 3265 |
Packing Group: | Ⅱ |
Num. heavy atoms | 10 |
Num. arom. heavy atoms | 6 |
Fraction Csp3 | 0.11 |
Num. rotatable bonds | 2 |
Num. H-bond acceptors | 0.0 |
Num. H-bond donors | 0.0 |
Molar Refractivity | 46.3 |
TPSA ? Topological Polar Surface Area: Calculated from |
0.0 Ų |
Log Po/w (iLOGP)? iLOGP: in-house physics-based method implemented from |
2.27 |
Log Po/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by |
3.09 |
Log Po/w (WLOGP)? WLOGP: Atomistic method implemented from |
2.81 |
Log Po/w (MLOGP)? MLOGP: Topological method implemented from |
3.47 |
Log Po/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by |
3.59 |
Consensus Log Po/w? Consensus Log Po/w: Average of all five predictions |
3.05 |
Log S (ESOL):? ESOL: Topological method implemented from |
-3.04 |
Solubility | 0.138 mg/ml ; 0.000902 mol/l |
Class? Solubility class: Log S scale |
Soluble |
Log S (Ali)? Ali: Topological method implemented from |
-2.76 |
Solubility | 0.267 mg/ml ; 0.00175 mol/l |
Class? Solubility class: Log S scale |
Soluble |
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by |
-3.85 |
Solubility | 0.0217 mg/ml ; 0.000142 mol/l |
Class? Solubility class: Log S scale |
Soluble |
GI absorption? Gatrointestinal absorption: according to the white of the BOILED-Egg |
Low |
BBB permeant? BBB permeation: according to the yolk of the BOILED-Egg |
Yes |
P-gp substrate? P-glycoprotein substrate: SVM model built on 1033 molecules (training set) |
No |
CYP1A2 inhibitor? Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set) |
Yes |
CYP2C19 inhibitor? Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set) |
No |
CYP2C9 inhibitor? Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set) |
No |
CYP2D6 inhibitor? Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set) |
Yes |
CYP3A4 inhibitor? Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set) |
No |
Log Kp (skin permeation)? Skin permeation: QSPR model implemented from |
-5.04 cm/s |
Lipinski? Lipinski (Pfizer) filter: implemented from |
0.0 |
Ghose? Ghose filter: implemented from |
None |
Veber? Veber (GSK) filter: implemented from |
0.0 |
Egan? Egan (Pharmacia) filter: implemented from |
0.0 |
Muegge? Muegge (Bayer) filter: implemented from |
2.0 |
Bioavailability Score? Abbott Bioavailability Score: Probability of F > 10% in rat |
0.55 |
PAINS? Pan Assay Interference Structures: implemented from |
0.0 alert |
Brenk? Structural Alert: implemented from |
1.0 alert: heavy_metal |
Leadlikeness? Leadlikeness: implemented from |
No; 1 violation:MW<1.0 |
Synthetic accessibility? Synthetic accessibility score: from 1 (very easy) to 10 (very difficult) |
1.55 |
* 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% | With Sodium hydrogenocarbonate; In water monomer; acetone; at 20 - 50℃; for 20h; | NaHCO3 (5.25 g, 62.40 mmol, 1.25 eq) was added to aceton/water (1:1 v:v, 160 mL) and this solution wasstirred 1 hour. To this mixture, imidazole (13.61 g, 199.00 mmol, 4 eq) was added and stirred until it wascompletely dissolved, then 1-(chloromethyl)-4-vinylbenzene (7.1 ml, 49.80 mmol, 1 eq) was added dropwiseat room temperature. After the addition, reaction mixture was heated to 50 oC and stirred for 20 h (monitoredby TLC). Acetone was removed in vacuo, and remaining solution was extracted with diethyl ether. 2 M HClwas added to the organic phase until pH = 4-5, and it was washed with 2 M HCl (save the aqueous phase). 4 M NaOH wasadded to this aqueous phase until pH = 7-8 (cloudy solution), and this solution was extracted with diethyl ether. Finalorganic phase was dried over Na2SO4, and diethyl ether was removed in vacuo to afford the desired 1-(4-vinylbenzyl)-1Himidazole(S5) (6.55 g, 71% yield) |
With Sodium hydrogenocarbonate; In water monomer; acetone; at 50℃; for 20h; | The 1-(4-vinylbenzyl)imidazole was prepared by the reported procedure[27]by heating 4-vinylbenzylchloride (1.0 equivalent) and imidazole (4.0 equivalent) in acetone:water (1:1, 10 volume) with sodium bicarbonate (1.25 equivalent) at 50 C for 20 h. It was characterised by FT-IR and1H-NMR.The mixture of 1-(4-vinylbenzyl)imidazole (32.7 mmol), DVB and azobisisobutyronitrile (AIBN, 5 mol %) in acetonitrile (50 mL) was taken in a round bottom flask. The flask was heated to 80 C in an oil bath and the temperature was maintained for 8 h. The solid product obtained by filtration, was washed with acetonitrile (3 X 20 mL) and dried in an oven at 100 C. Thus, using 3, 5, and 7 mol% of DVB the catalysts CPVBIm-3, CPVBIm-5 and CPVBIm-7, respectively were prepared. | |
In a 500mL three-necked round bottom flask equipped with condensation reflux, thermometer and magnetic stirring, first dissolve 10.5g (0.12mol) sodium bicarbonate in 200mL water/acetone (v/v=1:1), then add 27.22g (0.3 mol) imidazole, stirred well at room temperature for about 30 min.Then, 15.22 g (0.1 mol) of p-chloromethylstyrene was slowly added dropwise with a constant pressure dropping funnel, and nitrogen was passed through for 30 minutes. The reaction system was stirred at 50 C. for 24 hours.After the reaction is complete, cool to room temperature, filter out the solid salt to obtain a wine-red liquid, remove the acetone through rotary evaporation of the filtrate, dilute the remaining solution with 500 mL of ether, and wash with 50 mL of deionized water for 6 times to remove unreacted imidazole, and the obtained organic phase uses 300 mL of 2M HCl solution was back-extracted, and the lower aqueous phase solution was neutralized with 200 mL of 4M NaOH solution. Then it was extracted three times with 50 mL of ether, and dried with anhydrous MgSO4.After distillation under reduced pressure, 11 mL of pale yellow oily liquid, namely monomer II, was obtained (FIG. 1B). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
71% | With potassium carbonate; In N,N-dimethyl-formamide; at 80℃; for 6.5h;Inert atmosphere; | <strong>[30757-50-7]4-hydroxyphthalonitrile</strong> (11.20 g, 78.057 mmol) and K2CO3 (1.47 g, 106.441 mmol) are placed in a 200 mL round-bottomed flask and 100 mL of distilled DMF is added to dissolve the reaction product. 4-vinylbenzyl chloride (10 mL, 70.961 mmol) is put under a nitrogen atmosphere for 30 minutes and then injected into a reaction flask. The temperature is 80 [deg.] C. After 6 h, the reaction is recrystallized in hexane. 15.052 g of brown solid product was obtained (yield ~ 71%). |