Structure of 6843-66-9
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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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Batch number can be found on the product's label following the word 'Batch'.
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CAS No. : | 6843-66-9 |
Formula : | C14H16O2Si |
M.W : | 244.36 |
SMILES Code : | CO[Si](C1=CC=CC=C1)(OC)C2=CC=CC=C2 |
MDL No. : | MFCD00025690 |
InChI Key : | AHUXYBVKTIBBJW-UHFFFAOYSA-N |
Pubchem ID : | 81284 |
GHS Pictogram: |
![]() |
Signal Word: | Warning |
Hazard Statements: | H315 |
Precautionary Statements: | P280 |
Num. heavy atoms | 17 |
Num. arom. heavy atoms | 12 |
Fraction Csp3 | 0.14 |
Num. rotatable bonds | 4 |
Num. H-bond acceptors | 2.0 |
Num. H-bond donors | 0.0 |
Molar Refractivity | 71.8 |
TPSA ? Topological Polar Surface Area: Calculated from |
18.46 Ų |
Log Po/w (iLOGP)? iLOGP: in-house physics-based method implemented from |
3.09 |
Log Po/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by |
3.67 |
Log Po/w (WLOGP)? WLOGP: Atomistic method implemented from |
1.54 |
Log Po/w (MLOGP)? MLOGP: Topological method implemented from |
2.41 |
Log Po/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by |
1.8 |
Consensus Log Po/w? Consensus Log Po/w: Average of all five predictions |
2.5 |
Log S (ESOL):? ESOL: Topological method implemented from |
-3.93 |
Solubility | 0.029 mg/ml ; 0.000119 mol/l |
Class? Solubility class: Log S scale |
Soluble |
Log S (Ali)? Ali: Topological method implemented from |
-3.75 |
Solubility | 0.0437 mg/ml ; 0.000179 mol/l |
Class? Solubility class: Log S scale |
Soluble |
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by |
-5.28 |
Solubility | 0.00128 mg/ml ; 0.00000525 mol/l |
Class? Solubility class: Log S scale |
Moderately 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) |
Yes |
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 |
-5.18 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<2.0 |
Synthetic accessibility? Synthetic accessibility score: from 1 (very easy) to 10 (very difficult) |
4.08 |
* 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 |
---|---|---|
78.3% | In diethyl ether; at 40℃; for 3.5h;Inert atmosphere; | General procedure: Add petroleum ether as a solvent in a three-necked flask, first add 1 mol of diphenyldichlorosilane, mix well, pass1.5 mol of methanol and 0.3 mol of sodium methoxide were added to the flask under nitrogen atmosphere to maintain the environment, and the reaction was carried out at 40 C.After the GC monitors the consumption of diphenyldichlorosilane by about 40%, 0.3 mol of sodium methoxide is added to the reaction system to continue the reaction.The reaction was carried out for about 3.5 hours. After the reaction is completed, the reaction product is collected, filtered, and subjected to atmospheric distillation to obtain an alcoholysis product diphenyl.Dimethoxysilane, the yield was 93.77 |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
99% | With potassium hexamethylsilazane; In neat liquid; at 30℃; for 2h;Schlenk technique; Inert atmosphere; | General procedure: Catalyzed CDC reactions were carried out using the following standard protocol. In the glove box, the chosen pre-catalyst (0.05 mmol) was loaded into a Schlenk tube, and subsequently the alcohol (n x 0.05 mmol, n equiv.) followed by silane (n' x 0 0.05 mmol, n' equiv.) were added. The reaction mixture was stirred at the desired temperature (30C), which was controlled by an oil bath. After the required period, the reaction was quenched by adding CDCl3 to the mixture. Substrate conversion was monitored by examination of the 1H NMR spectrum of the reaction mixture and comparing relative intensities of resonance characteristics of the substrates and products. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With particular preference, the alkoxysilanes set out below are prepared by the process of the invention: ... vinylmethyldiethoxysilane, vinyltris(2-methyloxyethoxy)silane, phenyltrimethoxysilane, 2-phenylethyltrimethoxysilane, diphenyldimethoxysilane, propyltrimethoxysilane, propyltriethoxysilane, 3-chloropropyltrimethoxysilane, ... |