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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 766-98-3
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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. : | 766-98-3 |
Formula : | C8H5F |
M.W : | 120.12 |
SMILES Code : | FC1=CC=C(C#C)C=C1 |
MDL No. : | MFCD00168823 |
InChI Key : | QXSWHQGIEKUBAS-UHFFFAOYSA-N |
Pubchem ID : | 522627 |
GHS Pictogram: |
![]() ![]() |
Signal Word: | Danger |
Hazard Statements: | H228-H315-H319-H335 |
Precautionary Statements: | P210-P261 |
Class: | 4.1 |
UN#: | 1325 |
Packing Group: | Ⅱ |
Num. heavy atoms | 9 |
Num. arom. heavy atoms | 6 |
Fraction Csp3 | 0.0 |
Num. rotatable bonds | 0 |
Num. H-bond acceptors | 1.0 |
Num. H-bond donors | 0.0 |
Molar Refractivity | 34.34 |
TPSA ? Topological Polar Surface Area: Calculated from |
0.0 Ų |
Log Po/w (iLOGP)? iLOGP: in-house physics-based method implemented from |
2.13 |
Log Po/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by |
2.46 |
Log Po/w (WLOGP)? WLOGP: Atomistic method implemented from |
2.31 |
Log Po/w (MLOGP)? MLOGP: Topological method implemented from |
3.28 |
Log Po/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by |
2.89 |
Consensus Log Po/w? Consensus Log Po/w: Average of all five predictions |
2.61 |
Log S (ESOL):? ESOL: Topological method implemented from |
-2.63 |
Solubility | 0.283 mg/ml ; 0.00236 mol/l |
Class? Solubility class: Log S scale |
Soluble |
Log S (Ali)? Ali: Topological method implemented from |
-2.1 |
Solubility | 0.946 mg/ml ; 0.00787 mol/l |
Class? Solubility class: Log S scale |
Soluble |
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by |
-2.71 |
Solubility | 0.234 mg/ml ; 0.00195 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) |
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 |
-5.29 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) |
1.54 |
* 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 |
---|---|---|
With N-[3-(trimethoxysilyl)propyl]-N.N.N-trimethylammonium chloride; tetraethoxy orthosilicate; cetyltrimethylammonim bromide; sodium 4-dodecylbenzenesulfonate; In methanol; propan-1-ol; water; at 60℃; for 1.0h; | General procedure: The above microemulsion of the substrate, together with immobilized rhodium catalyst (15mg RhCl3), were placed in either an autoclave or in a pressure vessel and heated with stirring to the desired temperature for the required length of time. The reaction vessel was cooled to room temperature and the mixture was filtered. The filtrate was treated with NaCl (2g), which caused the mixture to separate into two phases. The sol-gel material, as well as the aqueous layer, were extracted with CH2Cl2 (2× 10ml) to ensure complete removal of the products. The combined organic solutions were dried (MgSO4), concentrated and analyzed both by GC and 1H NMR and compared with authentic samples. The heterogenized catalyst was dried at 80C and 0.1Torr for 5h in order to be ready for use in the next run. | |
With C15H23Cl2FeN3; ethylmagnesium bromide; In tetrahydrofuran; at 20℃; for 16.0h;Inert atmosphere; Glovebox; Sealed tube; | General procedure: To a stirred solution of catalyst 1 in THF (1mL), alkyne (0.5mmol) and then EtMgBr (11mol%, 1M in THF) was charged in PTFE screw-capped reaction vial equipped with a stirrer bar inside the glovebox. Then, the reaction mixture was brought outside and stirred at room temperature. Progress of the reaction was monitored by GC, which indicated the completion of the reaction in specified time. The reaction mixture was quenched by exposing it to the open atmosphere. The solvent was evaporated under reduced pressure and the residue was purified by column chromatography to provide cyclotrimerized product. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
47% | With indium(III) chloride; In toluene;Inert atmosphere; Reflux; | General procedure: Acetal (1.2 mmol), alkyne (1.2 mmol), dibenzylamine (0.192 mL,1.0 mmol), and InCl3 (10 molpercent) were added to a flask (25 mL), followedby the addition of toluene (2.0 mL) under argon. The mixture was stirredunder reflux and monitored by TLC. The solution was then cooled to r.t.,diluted with dichloromethane (5.0 mL), washed with brine. The aqueouslayer was extracted with CH2Cl2 (3 × 10 mL), the combined organic layer was dried over MgSO4, filtered, and evaporated under vacuum. Theresidue was purified by column chromatography on silica gel (petroleumether) to afford the desired product. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
29%; 9%; 47%; 15% | With [(bis(diisopropylphosphino)ethane)Ni(H)]2; In toluene; at 50℃; under 7757.43 Torr; for 69.0h; | General procedure: [(dippe)Ni(m-H)]2 (1) (0.031 mmol) and the correspondingalkyne (0.311 mmol) and toluene (10 mL) were charged in a100-mL Parr reactor. On reacting 1 with all acetylenes, a colorchange from wine red to brown was observed with a lightbubbling; the reactor was immediately closed and then pressurizedout of the dry box with CO2 (150 psi). Afterward, thereaction vessel was heated up to 50 C for 69 h. After this time,the reactor was cooled down to room temperature and ventedinto a hood; the reaction mixture was directly analyzed by GCMS. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
73% | With bis-triphenylphosphine-palladium(II) chloride; copper(l) iodide; triethylamine; In N,N-dimethyl-formamide; at 50 - 80℃;Inert atmosphere; | <strong>[1147-23-5]5-<strong>[1147-23-5]iodocytidine</strong></strong> (0.48 g, 2 mol) was added to 100 ml of the reaction tube under nitrogen atmosphere,4-fluorophenylacetylene (0.36 g, 3 mol),Bis triphenylphosphine palladium dichloride (0.03g, 0.1mmol),Cuprous iodide (0.03 g, 0.12 mmol), 35 ml of triethylamine and 15 ml of N, N-dimethylformamide were reacted at 50 to 80 C for 6 to 10 hours.The solvent was removed in vacuo, diluted with 30 ml of methanol, and the insoluble solid was removed by filtration. Silica gel was added and the solvent was removed by rotary evaporation. The solvent was washed with methanol / methylene chloride to give 0.35 g of nucleoside derivative 2 (brownish solid) For 73%. |