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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 85117-99-3
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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
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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. : | 85117-99-3 |
Formula : | C7H5BrF2 |
M.W : | 207.02 |
SMILES Code : | FC1=CC=C(F)C(CBr)=C1 |
MDL No. : | MFCD00009897 |
InChI Key : | ONWGSWNHQZYCFK-UHFFFAOYSA-N |
Pubchem ID : | 522830 |
GHS Pictogram: |
![]() ![]() |
Signal Word: | Danger |
Hazard Statements: | H225-H314 |
Precautionary Statements: | P210-P280-P305+P351+P338-P310 |
Class: | 3(8) |
UN#: | 2924 |
Packing Group: | Ⅱ |
Num. heavy atoms | 10 |
Num. arom. heavy atoms | 6 |
Fraction Csp3 | 0.14 |
Num. rotatable bonds | 1 |
Num. H-bond acceptors | 2.0 |
Num. H-bond donors | 0.0 |
Molar Refractivity | 39.19 |
TPSA ? Topological Polar Surface Area: Calculated from |
0.0 Ų |
Log Po/w (iLOGP)? iLOGP: in-house physics-based method implemented from |
2.23 |
Log Po/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by |
2.68 |
Log Po/w (WLOGP)? WLOGP: Atomistic method implemented from |
3.55 |
Log Po/w (MLOGP)? MLOGP: Topological method implemented from |
3.95 |
Log Po/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by |
3.67 |
Consensus Log Po/w? Consensus Log Po/w: Average of all five predictions |
3.22 |
Log S (ESOL):? ESOL: Topological method implemented from |
-3.19 |
Solubility | 0.134 mg/ml ; 0.000646 mol/l |
Class? Solubility class: Log S scale |
Soluble |
Log S (Ali)? Ali: Topological method implemented from |
-2.33 |
Solubility | 0.963 mg/ml ; 0.00465 mol/l |
Class? Solubility class: Log S scale |
Soluble |
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by |
-4.22 |
Solubility | 0.0125 mg/ml ; 0.0000604 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 |
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) |
No |
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 |
-5.66 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 |
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) |
1.69 |
* 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 |
---|---|---|
7.1g | Weighing 6.10g of <strong>[436-77-1]fangchinoline</strong>,2.50 g of 2,5-difluorobenzyl bromide dissolved in DMSO 100 mL in a 500 mL three-necked flask,Then add 0.20g of sodium ethoxide, stir to boiling, and stir to react for 8h.The whole reaction of the <strong>[436-77-1]fangchinoline</strong>base was detected by HPLC, the solvent was distilled off under reduced pressure, and the solvent was evaporated under reduced pressure.Cool down to room temperature, add 20% fumaric acid (to solution pH = 7.5) and stir to boiling for 8 h.Cool down to room temperature, add 100 mL of water and extract 3 times with acetone (200 mL × 3).HPLC separates the separation and purification process of the reaction and the product,The extract was dried overnight with anhydrous Na 2 SO 4 to recover dichloromethane.The solid was dried at 60 C for 4 h to give 7.10 g of product as pale yellow powder.The desired product has the melting point: 221.5-222.8 C, TOF-HRMS: M/e (1103.1052),The molecule is C62H56O10N2F6,That is, compound III168 in Table 2. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
5.95 g | Weighing 6.10g of <strong>[436-77-1]fangchinoline</strong>,2,5-difluorobenzyl bromide 2.10g dissolved in 1,4-dioxane 100mL in a 500mL three-necked flask, then add piperidine 10mL,Stir and mix together at 70 C, and stir the reaction for 12 h.TLC detects all reactions of anti-ninoline, and the benzoic acid is neutralized to neutral.The solvent is separated by heating under reduced pressure,200g of alumina column chromatography, elution with dichloromethane-methanol (5:1), TLC tracking reaction and product separation and purification process, collecting and combining product fractions,The solvent was distilled off by a rotary evaporator at 60 C to give 5.95 g of product as pale yellow powder. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
5.75 g | With potassium carbonate; In propan-1-ol; at 98℃; for 24h; | Weighing 6.10g of <strong>[436-77-1]fangchinoline</strong>,1.40 g of potassium carbonate was dissolved in 100 mL of propanol in a 500 mL three-necked flask.Then add 2.10g of 2,5-difluorobenzyl bromide, heat and stir at 98 C, and stir the reaction for 24 h. TLC was used to detect the total reaction of <strong>[436-77-1]fangchinoline</strong>.Evaporate the solvent under reduced pressure, cool to room temperature, add 50 mL of water,Extracted three times with acetone (50mL × 3),TLC followed the separation and purification process of the reaction and the product. The extract was dried with anhydrous Na2SO4 for 8 h, and the acetone was recovered. The solid was dried at 60 C for 4 h.That is, 5.75 g of a product as a pale yellow powder. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
6.25 g | Weigh 6.10g of <strong>[436-77-1]fangchinoline</strong>, 2.10g of 2,5-difluorobenzyl bromide, dissolved in DMSO 100mL in 500mL three-necked flaskIn addition, add 1.20g of sodium ethoxide, stir to boiling, and stir the reaction for 8h. TLC is used to detect the total reaction of anti-ninoline.The solvent was distilled off under reduced pressure, cooled to room temperature, and then neutralized to pH=7.1 with 20% fumaric acid, 50 mL of water and 3 times with dichloromethane.(50mL × 3), TLC tracking reaction and product separation and purification process, the extract was dried overnight with anhydrous Na2SO4 to recover dichloroMethane, the solid was dried at 60 C for 4 h to give the product as a pale yellow powder, 6.25 g. |