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 7510-28-3
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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.
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. : | 7510-28-3 |
Formula : | C14H13Cl |
M.W : | 216.71 |
SMILES Code : | ClCC1=C(CC2=CC=CC=C2)C=CC=C1 |
MDL No. : | MFCD12025181 |
InChI Key : | LPCDKGCUDQLTIX-UHFFFAOYSA-N |
Pubchem ID : | 82021 |
GHS Pictogram: |
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Signal Word: | Danger |
Hazard Statements: | H302-H314 |
Precautionary Statements: | P264-P270-P280-P301+P312+P330-P305+P351+P338+P310-P501 |
Class: | 8 |
UN#: | 3265 |
Packing Group: | Ⅱ |
Num. heavy atoms | 15 |
Num. arom. heavy atoms | 12 |
Fraction Csp3 | 0.14 |
Num. rotatable bonds | 3 |
Num. H-bond acceptors | 0.0 |
Num. H-bond donors | 0.0 |
Molar Refractivity | 65.66 |
TPSA ? Topological Polar Surface Area: Calculated from |
0.0 Ų |
Log Po/w (iLOGP)? iLOGP: in-house physics-based method implemented from |
2.61 |
Log Po/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by |
4.23 |
Log Po/w (WLOGP)? WLOGP: Atomistic method implemented from |
3.86 |
Log Po/w (MLOGP)? MLOGP: Topological method implemented from |
4.67 |
Log Po/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by |
4.88 |
Consensus Log Po/w? Consensus Log Po/w: Average of all five predictions |
4.05 |
Log S (ESOL):? ESOL: Topological method implemented from |
-4.24 |
Solubility | 0.0124 mg/ml ; 0.0000572 mol/l |
Class? Solubility class: Log S scale |
Moderately soluble |
Log S (Ali)? Ali: Topological method implemented from |
-3.94 |
Solubility | 0.0248 mg/ml ; 0.000115 mol/l |
Class? Solubility class: Log S scale |
Soluble |
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by |
-6.35 |
Solubility | 0.0000977 mg/ml ; 0.000000451 mol/l |
Class? Solubility class: Log S scale |
Poorly 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) |
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) |
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 |
-4.62 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 |
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<2.0 |
Synthetic accessibility? Synthetic accessibility score: from 1 (very easy) to 10 (very difficult) |
1.96 |
* 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 diethyl ether; toluene; | Preparation 5 (+-) trans-1-(2-Benzylbenzyl)-2-tert-butoxycarbonylaminoindane 2-Benzylbenzyl chloride (2.15g, 10mmol) was dissolved in dry diethyl ether (10 ml) and a small amount of this solution added to dried magnesium turnings (243mg, 10 mmol). The reaction was initiated with a crystal of iodine before the remainder of the solution of <strong>[7510-28-3]2-benzylbenzyl chloride</strong> was added at such a rate to maintain gentle reflux in the exothermic reaction. After stirring at room temperature for a further 45 minutes this solution was added in one portion to a mixture of (+-) N-tert-butoxycarbonyl-1,2-iminoindane (2.31g, 10mmol) and copper (I) bromide dimethylsulfide complex (411mg, 2 mmol) in toluene (70ml) at -30C under nitrogen. After stirring at -30C for 40 minutes the reaction was quenched with sat. aqueous ammonium chloride. The layers were separated and the aqueous layer extracted with diethyl ether (3x50ml). The combined organic phases were dried over sodium sulfate and concentrated in vacuo.Recrystallisation of the residue from diethyl ether/pentane afforded the title compond as a pale brown solid (2.54g). 1 Nmr (CDCl3 delta: 1.40 (9H, s), 2.70, (1H, dd, J=5,16Hz), 2.90 (2H, m), 3.16 (1H, m), 3.32 (1H, dd, J=6,16Hz), 3.95 (2H, s), 4.16 (1H, br. s), 4.50 (1H, br. s), 6.75 (1H, d J=8Hz), 6.99-7.30 (12H, m). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
at 10 - 20℃;Inert atmosphere; Reflux; Electric arc; | General procedure: 1 A 250 mL three-necked flask was charged with a magnetic stirrer and 30 mL of chlorobenzene was added,Then connect the reaction device as shown in Figure 1.2 reaction device placed in an oil bath, the reaction system was purged with inert gas,Exclude the air in the reaction system, and then open the oil bath and stir to reflux chlorobenzene,At the same time the ball condenser cooling water.3) Open the high-voltage power generator, the resulting strong arc through the metal electrode into the three-necked flask,Chlorobenzene vapor is ionized to form a biphenyl mixture.4) the coupling product is continuously enriched into the flask, stop the ionization and heating when the chlorobenzene reflux slows down,Stop the reaction.The above ionization products were detected by GC / MS, and the products contained biphenyl, 2-chlorobiphenyl,4-chlorobiphenyl and other coupling products. |
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