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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 947-42-2
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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.
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. : | 947-42-2 |
Formula : | C12H12O2Si |
M.W : | 216.31 |
SMILES Code : | O[Si](C1=CC=CC=C1)(C2=CC=CC=C2)O |
MDL No. : | MFCD00002101 |
InChI Key : | OLLFKUHHDPMQFR-UHFFFAOYSA-N |
Pubchem ID : | 13693 |
GHS Pictogram: |
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Signal Word: | Danger |
Hazard Statements: | H228-H315-H319 |
Precautionary Statements: | P240-P210-P241-P264-P280-P302+P352-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313 |
Class: | 4.1 |
UN#: | 1325 |
Packing Group: | Ⅱ |
Num. heavy atoms | 15 |
Num. arom. heavy atoms | 12 |
Fraction Csp3 | 0.0 |
Num. rotatable bonds | 2 |
Num. H-bond acceptors | 2.0 |
Num. H-bond donors | 2.0 |
Molar Refractivity | 62.34 |
TPSA ? Topological Polar Surface Area: Calculated from |
40.46 Ų |
Log Po/w (iLOGP)? iLOGP: in-house physics-based method implemented from |
1.94 |
Log Po/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by |
2.6 |
Log Po/w (WLOGP)? WLOGP: Atomistic method implemented from |
0.23 |
Log Po/w (MLOGP)? MLOGP: Topological method implemented from |
1.88 |
Log Po/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by |
0.8 |
Consensus Log Po/w? Consensus Log Po/w: Average of all five predictions |
1.49 |
Log S (ESOL):? ESOL: Topological method implemented from |
-3.28 |
Solubility | 0.114 mg/ml ; 0.000526 mol/l |
Class? Solubility class: Log S scale |
Soluble |
Log S (Ali)? Ali: Topological method implemented from |
-3.1 |
Solubility | 0.172 mg/ml ; 0.000796 mol/l |
Class? Solubility class: Log S scale |
Soluble |
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by |
-3.88 |
Solubility | 0.0288 mg/ml ; 0.000133 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 |
No |
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 |
-5.77 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) |
3.72 |
* 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 |
---|---|---|
In tetrahydrofuran; at 23℃; for 24h; | Diphenylsilanediol (60 g), tetrahydrofuran (THF, 30 g) and methyltrimethoxysilane (MTMOS, 180 g) were placed in a 500 mL 3-neck round bottom flask with a stir bar and reflux condenser. The reaction was allowed to proceed without ammonia catalyst for 24 hours at +23C. GC/MS showed that no desired reaction had taken place. Only some alkoxy/OH exchange between silanediol and MTMOS had occurred, to give methoxydiphenylsilanol and dimethoxydiphenylsilane. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With 1,8-diazabicyclo[5.4.0]undec-7-ene; In tetrahydrofuran; at -20℃; for 5h; | Diphenylsilanediol (60 g), tetrahydrofuran (THF, 30 g) and methyltrimethoxysilane (MTMOS, 180 g) were placed in a 500 mL 3-neck round bottom flask with a stir bar and reflux condenser. The flask was cooled to -20C. l,8-Diazabicycloundec-7-ene (DBU, 0.5 g) was added into the solution. The reaction was allowed to proceed for 5 hours at -20C, after which GC/MS was run from the reaction mixture. It showed, that while low yields of the desired product was formed, over 80% of diphenylsilanediol was converted to dimethoxydiphenylsilane. DBU (pKb = 1.1) was clearly too strong base for this reaction and caused excessive side reactions |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
96% | In a dry 100 L round bottom flask fitted with a magnetic stirrer, condenser, thermocouple probe with temperature control, heating mantle and nitrogen over-gas was placed 10.8 g (0.05 mole) DPSD and 20 g xylenes. The mixture was heated to 40 C. and stirred to dissolve the DPSD. Using a syringe, 0.1 ml of a 5% tris(pentafluorophenyl)boron in xylenes was added to yield a boron complex concentration of 100 ppm in the suspension. From an addition funnel was added 14.1 g (0.05 mole) <strong>[16066-09-4]1,1,1,3,5,7,7,7-octamethyltetrasiloxane</strong> (MD′D′M) at a rate that maintained a slow steady evolution of hydrogen gas. The addition continued for about 1 hour at 40-60 C. After complete addition of the MD′D′M, the reaction mixture was stirred at 60 C. for 1 hour. An FTIR analysis of the reaction mixture displayed no SiH (2150 cm-1). After a GC analysis indicated a large quantity of Diphenyl-DT2M2 and only a trace of octamethylcyclotetrasiloxane (D4), 0.1 g of magnesium oxide was added to neutralize the catalyst and the reaction mixture was stirred for 30 minutes. The mixture was filtered into a 100 ml round bottom flask, and the solvent was removed on a rotary evaporator at 90 C. and <5 mmHg to yield a residue of 21.6 g of residue that was 96% Diphenyl-DT2M2 (2 isomers) by GC analysis. A GPC analysis showed a trace of polymer. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With barium hydroxide; at 75℃; for 5h;Dean-Stark; Inert atmosphere; | In a three-necked 1 L round flask equipped with a Deanstock with a mechanical stirrer and cooling tube, a thermometer connected to a thermostat, and a heating mantle,248.4 g (1 mol) of 3-methacryloxypropyltrimethoxysilane (KBM-503, Shinnets) and 216.3 g (1 mol) of diphenylsilanediol (SiSiB PC8228, Power Chemical) (x / y = 0.67) was added and 2 g of barium hydroxide was added as a catalyst, followed by reaction at 75 C. for 5 hours. At this time, a nitrogen tube was mounted in the reactor and nitrogen was continuously added to remove methanol generated during the reaction from the reactor to induce the reaction toward the forward reaction. After 5 hours, the temperature was lowered to 40 C. and distillation under reduced pressure was carried out at 1 MPa pressure to remove methanol remaining in the reaction, and a transparent viscous siloxane methacrylate oligomer including thiol and phenyl groups in the molecular structure was prepared. The liquid refractive index (nd 25) at 25 C of the obtained siloxane methacrylate oligomer was 1.581 |