There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.
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 98-51-1
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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
*For Research Use Only !
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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. : | 98-51-1 |
Formula : | C11H16 |
M.W : | 148.24 |
SMILES Code : | CC1=CC=C(C(C)(C)C)C=C1 |
MDL No. : | MFCD00008837 |
InChI Key : | QCWXDVFBZVHKLV-UHFFFAOYSA-N |
Pubchem ID : | 7390 |
GHS Pictogram: |
![]() ![]() ![]() |
Signal Word: | Danger |
Hazard Statements: | H225-H302+H332-H315-H319-H335-H411 |
Precautionary Statements: | P261-P273-P305+P351+P338 |
Class: | 3 |
UN#: | 1993 |
Packing Group: | Ⅱ |
Num. heavy atoms | 11 |
Num. arom. heavy atoms | 6 |
Fraction Csp3 | 0.45 |
Num. rotatable bonds | 1 |
Num. H-bond acceptors | 0.0 |
Num. H-bond donors | 0.0 |
Molar Refractivity | 50.68 |
TPSA ? Topological Polar Surface Area: Calculated from |
0.0 Ų |
Log Po/w (iLOGP)? iLOGP: in-house physics-based method implemented from |
2.66 |
Log Po/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by |
5.17 |
Log Po/w (WLOGP)? WLOGP: Atomistic method implemented from |
3.29 |
Log Po/w (MLOGP)? MLOGP: Topological method implemented from |
4.77 |
Log Po/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by |
3.48 |
Consensus Log Po/w? Consensus Log Po/w: Average of all five predictions |
3.87 |
Log S (ESOL):? ESOL: Topological method implemented from |
-4.35 |
Solubility | 0.00656 mg/ml ; 0.0000443 mol/l |
Class? Solubility class: Log S scale |
Moderately soluble |
Log S (Ali)? Ali: Topological method implemented from |
-4.92 |
Solubility | 0.0018 mg/ml ; 0.0000121 mol/l |
Class? Solubility class: Log S scale |
Moderately soluble |
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by |
-3.97 |
Solubility | 0.0157 mg/ml ; 0.000106 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) |
No |
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 |
-3.53 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 |
3.0 |
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 |
0.0 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) |
1.0 |
* 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 |
---|---|---|
Et3NH[Al2Cl7]; In toluene; at 20℃; for 1h;Industry scale;Product distribution / selectivity; | EXAMPLE 4437 g (4.7 mol) of toluene and 4.6 kg (31.3 mol) of 4-tert-butyltoluene were initially introduced in a 7 l jacketed reactor. Et3NH Al2Cl7 (45percent strength in toluene; 3.2 mol percent based on 4-tert-butyltoluene) was added and the mixture was stirred for 1 h at 20° C. After the end of the reaction, the phases were separated. As the lower phase, 631 g of the catalyst Et3NH Al2Cl7 (64percent strength in toluene/3-tert-butyltoluene/4-tert-butyltoluene/3,5-di-tert-butyltoluene) were obtained. 5265 g of the product mixture (upper phase) were obtained.; EXAMPLES 5 TO 10The reaction was carried out analogously to example 4. The catalyst (Et3NH Al2Cl7; 64percent strength in toluene/3-tert-butyltoluene/4-tert-butyltoluene/3,5-di-tert-butyltoluene) separated off in example 4 was reused. 824 g of toluene and 4.1 kg of 4-tert-butyltoluene were used. The reaction was carried out analogously 6 times. Table 1 shows the composition of the upper phases. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With 4percent titanium immobilized on mesoporous aluminum-M48; In hexane; at 179.84℃; under 7500.75 Torr; for 3h;Autoclave; Inert atmosphere; | The catalytic tert-butylation of toluene with tert-butyl alcoholwas carried out in a 100 ml stainless steel autoclave equipped witha magnetically driven impeller. 0.2 g catalyst was added into a mix-ture of tert-butyl alcohol with toluene (various molar ratios) usingn-hexane as solvent. The reactor was flushed for multiple timeswith nitrogen to replace air. Tert-butylation reactions were car-ried out at the initial pressure of 1.0 MPa and at a stirring speed800 r × min?1. Each reaction was carried out at preset reaction tem-peratures with various reaction times. At the completion of thereaction, the reactor was cooled down to room temperature andthe reaction mixture was analyzed on a SP-6890 gas chromato-graph equipped with a SE-30 column (0.25 m × 50 m) and a flameionization detector (FID). The catalytic stability of 4percent Ti-Al-M48sample was investigated by filtration without any treatment in thenext run. | |
With framework-substituted Sn-MOR zeolite; In hexane; at 179.84℃; under 7500.75 Torr; for 5h;Autoclave; Inert atmosphere; | The catalytic alkylation of toluene with tert-butyl alcohol was carried out in a 0.1 L stainless steel autoclavewith a magnetically driven impeller. The catalystsample (0.2 g) was added into a mixture of 9.35 g ofn-hexane with 2.0 g toluene and 3.22 g tert-butyl alcohol.The above mixture was sealed in the reactor andflushed for multiple times with nitrogen to replace air.Then the mixture was heated to the preset reactiontemperature of 453 K with the initial pressure of 1.0 MPa. After 5 h, the mixture was cooled down to room temperature, and the catalyst was removed by filtration. The reaction mixture was analyzed on a SP-6890 gas chromatograph equipped with a SE-30 column (0.25 mum × 50 m) and a flame ionization detector (FID). To estimate the catalyst stability, the catalyst after previous run was collected by filtration and reused without any further treatment. |