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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 21852-32-4
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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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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.
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CAS No. : | 21852-32-4 |
Formula : | C9H11BrO2 |
M.W : | 231.09 |
SMILES Code : | COC1=CC(CBr)=CC=C1OC |
MDL No. : | MFCD09833606 |
InChI Key : | AKPSLMUFDIXDJJ-UHFFFAOYSA-N |
Pubchem ID : | 10900458 |
GHS Pictogram: |
![]() |
Signal Word: | Danger |
Hazard Statements: | H314-H290 |
Precautionary Statements: | P501-P260-P234-P264-P280-P390-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P406-P405 |
Class: | 8 |
UN#: | 3261 |
Packing Group: | Ⅲ |
Num. heavy atoms | 12 |
Num. arom. heavy atoms | 6 |
Fraction Csp3 | 0.33 |
Num. rotatable bonds | 3 |
Num. H-bond acceptors | 2.0 |
Num. H-bond donors | 0.0 |
Molar Refractivity | 52.26 |
TPSA ? Topological Polar Surface Area: Calculated from |
18.46 Ų |
Log Po/w (iLOGP)? iLOGP: in-house physics-based method implemented from |
2.51 |
Log Po/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by |
2.05 |
Log Po/w (WLOGP)? WLOGP: Atomistic method implemented from |
2.45 |
Log Po/w (MLOGP)? MLOGP: Topological method implemented from |
2.25 |
Log Po/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by |
2.83 |
Consensus Log Po/w? Consensus Log Po/w: Average of all five predictions |
2.42 |
Log S (ESOL):? ESOL: Topological method implemented from |
-2.74 |
Solubility | 0.424 mg/ml ; 0.00184 mol/l |
Class? Solubility class: Log S scale |
Soluble |
Log S (Ali)? Ali: Topological method implemented from |
-2.07 |
Solubility | 1.98 mg/ml ; 0.00859 mol/l |
Class? Solubility class: Log S scale |
Soluble |
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by |
-3.92 |
Solubility | 0.028 mg/ml ; 0.000121 mol/l |
Class? Solubility class: Log S scale |
Soluble |
GI absorption? Gatrointestinal absorption: according to the white of the BOILED-Egg |
High |
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 |
-6.25 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 |
0.0 |
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) |
1.74 |
* 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% | 4.3g of <strong>[32618-85-2]6-nitro-2,4-(1H,3H)-quinazolinedione</strong> is dissolved in 50ml of DMF, and 4.1g of anhydrous K2CO3 is slowly added under normal temperature stirring.After 0.5 h, 3.73 g of 3,4-dimethoxybenzyl bromide (added in three portions) was added and stirred at room temperature for 24 h. 150 mL of water was added to the reaction system, and extracted with (3×60 mL) ethyl acetate. The organic phase was combined, and the solvent was evaporated under reduced pressure.The chromatographic column was separated (eluent: ethyl acetate: petroleum ether = 1: 2) to give the product 3-(3,4-dimethoxybenzyl)-6-nitro-2,4- (1, 3Eta)-quinazolinedione 4.7g, yield 66%. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
51% | With potassium carbonate; In N,N-dimethyl-formamide; at 20℃; for 12.0h; | General procedure: To a stirred solution of intermediate 6 (100 mg, 0.433 mmol) in DMF was added K2CO3 (179 mg, 1.299 mmol) and 3-fluorobenzyl bromide (54 muL, 0.433 mmol) at RT. After stirring for 12 h, the reaction mixture was concentrated to dryness under vacuum and the residue was extracted with CH2Cl2 and water. The organic layer was washed with brine and dried over MgSO4. Then the solution was concentrated to dryness under vacuum and puried via a ash chromatography silica gel plate (petroleum ether/ethyl acetate, 3/1) to afford title compound as a pale yellow solid in 43% yield. |
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