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 91-13-4
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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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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.
Batch number can be found on the product's label following the word 'Batch'.
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CAS No. : | 91-13-4 |
Formula : | C8H8Br2 |
M.W : | 263.96 |
SMILES Code : | BrCC1=CC=CC=C1CBr |
MDL No. : | MFCD00000175 |
InChI Key : | KGKAYWMGPDWLQZ-UHFFFAOYSA-N |
Pubchem ID : | 66665 |
GHS Pictogram: |
![]() ![]() |
Signal Word: | Danger |
Hazard Statements: | H330-H314-H290 |
Precautionary Statements: | P260-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P403+P233 |
Class: | 6.1(8) |
UN#: | 2928 |
Packing Group: | Ⅱ |
Num. heavy atoms | 10 |
Num. arom. heavy atoms | 6 |
Fraction Csp3 | 0.25 |
Num. rotatable bonds | 2 |
Num. H-bond acceptors | 0.0 |
Num. H-bond donors | 0.0 |
Molar Refractivity | 52.11 |
TPSA ? Topological Polar Surface Area: Calculated from |
0.0 Ų |
Log Po/w (iLOGP)? iLOGP: in-house physics-based method implemented from |
2.44 |
Log Po/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by |
3.04 |
Log Po/w (WLOGP)? WLOGP: Atomistic method implemented from |
3.17 |
Log Po/w (MLOGP)? MLOGP: Topological method implemented from |
3.85 |
Log Po/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by |
3.84 |
Consensus Log Po/w? Consensus Log Po/w: Average of all five predictions |
3.27 |
Log S (ESOL):? ESOL: Topological method implemented from |
-3.7 |
Solubility | 0.0522 mg/ml ; 0.000198 mol/l |
Class? Solubility class: Log S scale |
Soluble |
Log S (Ali)? Ali: Topological method implemented from |
-2.71 |
Solubility | 0.52 mg/ml ; 0.00197 mol/l |
Class? Solubility class: Log S scale |
Soluble |
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by |
-4.91 |
Solubility | 0.00323 mg/ml ; 0.0000122 mol/l |
Class? Solubility class: Log S scale |
Moderately 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) |
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 |
-5.75 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 |
1.0 |
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<0.0 |
Synthetic accessibility? Synthetic accessibility score: from 1 (very easy) to 10 (very difficult) |
1.71 |
* 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 ethanol; water; for 2h;Reflux; | Example No.2. Synthesis of 2,2,-(l,2-phenylene)diacetonitri e:[0054] To a solution of sodium cyanide (2.0 g, 40.8 mmol) in 25 mL water, a suspension of alpha, '-dibromo-o-xylene (4.3 g, 16.3 mmol) in 50 mL ethanol was added. The mixture was refluxed for 2 h and the clear solution cooled to ambient temperature, then concentrated. The aqueous solution was extracted with three portions of methylene chloride and the combined organic layers dried over MgS04, filtered and concentrated to give the dinitrile in 70% crude yield: Rf 0.23 (30:70 acetone/hexane); IR (cm"1): 3362, 3067, 2928, 2250, 1625, 1495, 1455, 1417, 751 ; NMR (250 MHz, C6D6) delta 2.52 (s, 4H), 6.81 (m, 2H), 6.94 (m, 2H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
97% | at 150℃;Green chemistry; | General procedure: An amount of 433.80 mg (1.6435 mmol) of α,α′-dibromo-oxyleneand 199.16 mg (1.6435 mmol) phenylethylaminewere placed into a 50-mL round-bottom flask. The mixturewas stirred and heated to gentle boil 150-250 C for 5-10min. The reaction was cooled at room temperature andmonitored by TLC. Afterwards, ethyl acetate (40 mL) wasadded and the reaction was sonicated until a white powder(hydrobromide) formed. The precipitate was filtered andwashed twice with acetone. |
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