Structure of 1055-23-8
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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.
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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. : | 1055-23-8 |
Formula : | C28H18 |
M.W : | 354.44 |
SMILES Code : | C12=CC=CC=C1C(C3=C4C=CC=CC4=CC5=CC=CC=C35)=C6C=CC=CC6=C2 |
MDL No. : | MFCD00130216 |
InChI Key : | SXGIRTCIFPJUEQ-UHFFFAOYSA-N |
Pubchem ID : | 66105 |
GHS Pictogram: |
![]() |
Signal Word: | Warning |
Hazard Statements: | H302 |
Precautionary Statements: | P280-P305+P351+P338 |
Num. heavy atoms | 28 |
Num. arom. heavy atoms | 28 |
Fraction Csp3 | 0.0 |
Num. rotatable bonds | 1 |
Num. H-bond acceptors | 0.0 |
Num. H-bond donors | 0.0 |
Molar Refractivity | 121.9 |
TPSA ? Topological Polar Surface Area: Calculated from |
0.0 Ų |
Log Po/w (iLOGP)? iLOGP: in-house physics-based method implemented from |
3.95 |
Log Po/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by |
8.55 |
Log Po/w (WLOGP)? WLOGP: Atomistic method implemented from |
7.97 |
Log Po/w (MLOGP)? MLOGP: Topological method implemented from |
7.72 |
Log Po/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by |
7.61 |
Consensus Log Po/w? Consensus Log Po/w: Average of all five predictions |
7.16 |
Log S (ESOL):? ESOL: Topological method implemented from |
-8.1 |
Solubility | 0.00000283 mg/ml ; 0.000000008 mol/l |
Class? Solubility class: Log S scale |
Poorly soluble |
Log S (Ali)? Ali: Topological method implemented from |
-8.42 |
Solubility | 0.00000134 mg/ml ; 0.0000000038 mol/l |
Class? Solubility class: Log S scale |
Poorly soluble |
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by |
-11.57 |
Solubility | 0.0000000009 mg/ml ; 0.0 mol/l |
Class? Solubility class: Log S scale |
Insoluble |
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) |
Yes |
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) |
Yes |
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 |
-2.39 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 |
1.0 |
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<2.0 |
Synthetic accessibility? Synthetic accessibility score: from 1 (very easy) to 10 (very difficult) |
1.87 |
* 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 |
---|---|---|
93% | First, 9-anthrone (5 g, 26 mmol), zinc powder (8.5 g, 129 mmol), zinc chloride (7 g, 56 mmol) were added to a three-necked flask, and a certain percentage of 100 ml of a mixed solvent of tetrahydrofuran and water was added. The magnet was stirred for more than 8 hours at room temperature, extracted with dichloromethane, dried over anhydrous magnesium sulfate, filtered, spin-dried and dried to give 4.8 g of a yellow solid. The yellow solid was added to the three-necked flask and a small amount of p-toluenesulfonic acid was added. (PTS) using toluene as solvent, refluxing until the solvent becomes clear, extracting with solvent dichloromethane, drying with anhydrous magnesium sulfate as a drying agent, filtering, spin-drying, and purifying by silica gel column to obtain white crystalline solid 4.3 g, yield 93%. | |
With hydrogenchloride; tin; In acetic acid; | Example 1 Preparation of 1:1 [9,9']Bianthracenyl/Toluene adduct Anthrone (40.00 g, 206 mmol) was refluxed in a mixture of glacial acetic acid (200 ml) and concentrated hydrochloric acid (80 ml). To this refluxing solution granulated tin (80 g, 674 mmol) was cautiously added. The reaction was refluxed for 15 h during which time a white precipitate formed. The mixture was cooled to room temperature and the solution was carefully filtered under vacuum to isolate the precipitate but left unreacted in the reaction vessel. The precipitate was washed with water (100 ml) and dried in a vacuum oven. This solid was then recrystallized from the minimum amount of hot toluene (approximately 500 ml) to yield light yellow crystals of the 1:1 [9,9']Bianthracenyl/Toluene adduct (37 g, 81% yield). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
at 25℃; under 0.0750075 - 58805.9 Torr; for 1h;Kinetics; | 0.5897g of 9,9'-bianthryl (hereinafter, referred to as 'BA') in solid power state was evaluated according to the aforementioned test method under such a condition that the retention time at each pressure was 1 hour.. The relation between the balanced pressure and the hydrogen storage rate was shown in Table 3 and Fig. 3. From the results shown in Table 3 and Fig. 3, it was found that the hydrogen storage rate was increased as the hydrogen pressure was increased.. Even when the pressure was reduced from near 8 MPa, the storage rate is not lowered.. From this, it was found that the hydrogen storage is achieved not only by physical absorption.. This is attributed to the fact that hydrogen molecules are enclosed into the solid BA so as to form hydrogen clathrate. We confirmed that stored hydrogen can be emitted under condition of 50 C and the ambient pressure or under condition of a reduced pressure (0.005 MPa). |