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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 2567-29-5
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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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Search for reports by entering the product batch number.
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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. : | 2567-29-5 |
Formula : | C13H11Br |
M.W : | 247.13 |
SMILES Code : | BrCC1=CC=C(C2=CC=CC=C2)C=C1 |
MDL No. : | MFCD00017869 |
Boiling Point : | No data available |
InChI Key : | HZQLUIZFUXNFHK-UHFFFAOYSA-N |
Pubchem ID : | 257716 |
GHS Pictogram: |
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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 | 14 |
Num. arom. heavy atoms | 12 |
Fraction Csp3 | 0.08 |
Num. rotatable bonds | 2 |
Num. H-bond acceptors | 0.0 |
Num. H-bond donors | 0.0 |
Molar Refractivity | 64.71 |
TPSA ? Topological Polar Surface Area: Calculated from |
0.0 Ų |
Log Po/w (iLOGP)? iLOGP: in-house physics-based method implemented from |
2.7 |
Log Po/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by |
4.82 |
Log Po/w (WLOGP)? WLOGP: Atomistic method implemented from |
4.1 |
Log Po/w (MLOGP)? MLOGP: Topological method implemented from |
4.54 |
Log Po/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by |
4.57 |
Consensus Log Po/w? Consensus Log Po/w: Average of all five predictions |
4.15 |
Log S (ESOL):? ESOL: Topological method implemented from |
-4.91 |
Solubility | 0.00303 mg/ml ; 0.0000123 mol/l |
Class? Solubility class: Log S scale |
Moderately soluble |
Log S (Ali)? Ali: Topological method implemented from |
-4.55 |
Solubility | 0.00692 mg/ml ; 0.000028 mol/l |
Class? Solubility class: Log S scale |
Moderately soluble |
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by |
-6.18 |
Solubility | 0.000165 mg/ml ; 0.000000667 mol/l |
Class? Solubility class: Log S scale |
Poorly 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) |
Yes |
CYP2C9 inhibitor? Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set) |
Yes |
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 |
-4.39 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<2.0 |
Synthetic accessibility? Synthetic accessibility score: from 1 (very easy) to 10 (very difficult) |
2.02 |
* 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 |
---|---|---|
91% | With potassium phosphate; palladium diacetate; triphenylphosphine; In toluene; at 100℃; for 16h;Inert atmosphere; | General procedure: 2,4-Dimethoxyphenyl boronic acid (0.205 g, 1.5 equiv.) in dry toluene (4 mL) was reacted at room temperature for 10 min with benzyl halide (1.0 equiv.) in the presence of K3PO4 (2.0 equiv.), PPh3 (0.02 equiv.) and Pd(OAc)2 (0.01 equiv.) under argon atmosphere. Bromine derivative (1.0 equiv.) was added and the reaction was heated at 100 C for 16 h. A solution of NaOH (1 M) was added and the crude product was extracted with diethyl ether. Final compounds were purified by column chromatography over silica gel. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Production Example 53 To <strong>[93247-78-0]methyl 1H-indole-7-carboxylate</strong> (1.5 g) was added DMF (15 mL), and potassium tert-butoxide (1.5 g) was added thereto under ice-cooling, followed by stirring for 10 minutes. 4-(Bromomethyl)biphenyl (2.8 g) was added thereto, followed by stirring at room temperature for 19 hours. The reaction mixture was again ice-cooled, and a 10percent aqueous citric acid solution (20 mL) was added thereto, followed by extraction with ethyl acetate. The organic layer was washed with saturated brine, dried over anhydrous sodium sulfate, and concentrated under reduced pressure. The residue was purified by silica gel column chromatography (hexane/ethyl acetate=97/3-95/5) to obtain methyl 1-(biphonyl-4-ylmethyl)-1H-indole-7-carboxylate (2.5 g). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
0.896 g | To a solution of (6-chloro-3-pyridyl)methanol (0.538 g) in tetrahydrofuran (15 mL), sodium hydride (63% oil, 0.182 g) was added at 0 C., and the mixture was stirred at room temperature for 30 minutes. 1-(Bromomethyl)-4-phenylbenzene (0.932 g) was added to the reaction solution at room temperature, and the mixture was stirred at 50 C. for 3 hours. The reaction solution was cooled to 0 C., and a saturated aqueous ammonium chloride solution was added thereto, followed by extraction with dichloromethane. The organic layer was washed with saturated saline, dried over anhydrous sodium sulfate, and then filtered, and the filtrate was concentrated under reduced pressure. The obtained residue was purified by chromatography on a silica gel column (Yamazen Corporation, elution solvent: hexane/ethyl acetate) to obtain the title compound (0.896 g). 1H-NMR (400 MHz, CDCl3) δ: 8.38 (1H, s), 7.69 (1H, d, J=4 Hz), 7.65-7.54 (4H, m), 7.52-7.30 (5H, m), 7.29-7.22 (1H, m), 4.62 (2H, s), 4.57 (2H, s). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
90.3% | NaH (60% in oil, 79 mg, 2.0 mmol) was added to a solution of Intermediate 7(172 mg, 1.79 mmol) in DMF (18 mL) at 0C, and the reaction was allowed to stir at 0Cfor 15 minutes. A solution of 4-(bromomethyl)-1,1?-biphenyl (442 mg, 1.79 mmol) in 5mL of DMF was then added at 0C. The reaction stirred at 0 C for 1.5 hours, then allowed to warm to rt, and stirred for 5 minutes before quenching with water. The reaction was diluted with EtOAc, washed with 10% aq. LiC1 solution and brine, dried with Na2SO4, filtered and concentrated. The crude mixture was purified by silica gelchromatography to yield 39A (424 mg, 90.3%) as a white solid. MS(ESI) m/z 397.9 (M+H)h |
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