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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+ |
Inaccessible (Haz class 6.1), International | USD 150+ |
Accessible (Haz class 3, 4, 5 or 8), Domestic | USD 100+ |
Accessible (Haz class 3, 4, 5 or 8), International | USD 200+ |
Structure of 261952-19-6
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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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CAS No. : | 261952-19-6 |
Formula : | C9H8BrF3 |
M.W : | 253.06 |
SMILES Code : | FC(C1=CC(CBr)=CC=C1C)(F)F |
MDL No. : | MFCD01631612 |
InChI Key : | DEGVSFJBDJUTBP-UHFFFAOYSA-N |
Pubchem ID : | 2775627 |
GHS Pictogram: |
![]() ![]() |
Signal Word: | Danger |
Hazard Statements: | H302-H314 |
Precautionary Statements: | P260-P264-P270-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P405-P501 |
Class: | 8 |
UN#: | 3265 |
Packing Group: | Ⅱ |
Num. heavy atoms | 13 |
Num. arom. heavy atoms | 6 |
Fraction Csp3 | 0.33 |
Num. rotatable bonds | 2 |
Num. H-bond acceptors | 3.0 |
Num. H-bond donors | 0.0 |
Molar Refractivity | 49.25 |
TPSA ? Topological Polar Surface Area: Calculated from |
0.0 Ų |
Log Po/w (iLOGP)? iLOGP: in-house physics-based method implemented from |
2.52 |
Log Po/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by |
3.73 |
Log Po/w (WLOGP)? WLOGP: Atomistic method implemented from |
4.91 |
Log Po/w (MLOGP)? MLOGP: Topological method implemented from |
4.4 |
Log Po/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by |
4.31 |
Consensus Log Po/w? Consensus Log Po/w: Average of all five predictions |
3.97 |
Log S (ESOL):? ESOL: Topological method implemented from |
-3.97 |
Solubility | 0.0272 mg/ml ; 0.000108 mol/l |
Class? Solubility class: Log S scale |
Soluble |
Log S (Ali)? Ali: Topological method implemented from |
-3.42 |
Solubility | 0.0958 mg/ml ; 0.000379 mol/l |
Class? Solubility class: Log S scale |
Soluble |
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by |
-4.93 |
Solubility | 0.00296 mg/ml ; 0.0000117 mol/l |
Class? Solubility class: Log S scale |
Moderately 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 |
No |
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) |
No |
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 |
-5.2 cm/s |
Lipinski? Lipinski (Pfizer) filter: implemented from |
1.0 |
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 |
1.0 |
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) |
2.05 |
* 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 |
---|---|---|
66% | With sodium bromate; sodium hydrogensulfite; In water; ethyl acetate; for 77.0h;Inert atmosphere; | to a solution of NaBrO3 (0.15 g, 1 mmol) in water(0.5 mL), a solution of <strong>[261952-19-6]4-methyl-3-trifluoromethyl benzyl bromide</strong> (0.13 g, 0.5 mmol, in EtOAc(1 mL) was added and the mixture stirred vigorously. A solution of NaHSO3(0.1 g,1 mmol) in water (1 mL) was added dropwise and the deep-orange solution wasstirred for 77 h. The mixture was poured out in Et2O and the layerswere separated. The aqueous layer was extracted two times with Et2Oand the combined organic layers were washed with 2 M Na2S2O3,dried (Na2SO4); filtered and concentrated. The resultingbrown oil was subjected to column chromatography (0 ? 4% EtOAc/light petroleum)and the product was obtained as an off-white solid (0.11 g, 0.33 mmol, 66%). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
4.3 g | With diethylamine; In dichloromethane; at 40.0℃; for 8.0h; | Weigh 4.2 g of diosgenin in 100 mL of dichloromethane in a 500 mL three-necked flask.10 mL of diethylamine and 3.0 g of <strong>[261952-19-6]4-methyl-3-trifluoromethylbenzyl bromide</strong> were added,Stir, incubate at 40 C for 8h,HPLC (chromatographic conditions: Column: Agilent Zorbax SB-C18 (4.6mm × 150mm, 5um), mobile phase: acetonitrile-water (90:10), flow rate: 1.0mL.min-1, detection wavelength: 203nm, column temperature: 35 ) Detect the total reaction of diosgenin. Dichloromethane was distilled off until the liquid volume was reduced to 1/4. The solution was cooled to 5 and crystallized overnight.The separation and purification process of the reaction and product were followed by HPLC. The solid was dried at 60 C for 4h.This gave 4.3 g of product as a yellow powder. |
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