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 85068-29-7
*Storage: {[sel_prStorage]}
*Shipping: {[sel_prShipping]}
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'.
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CAS No. : | 85068-29-7 |
Formula : | C9H7F6N |
M.W : | 243.15 |
SMILES Code : | NCC1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1 |
MDL No. : | MFCD00009909 |
InChI Key : | DHVHORCFFOSRBP-UHFFFAOYSA-N |
Pubchem ID : | 521099 |
GHS Pictogram: |
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Signal Word: | Danger |
Hazard Statements: | H314 |
Precautionary Statements: | P260-P264-P280-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P363-P405-P501 |
Class: | 8 |
UN#: | 3259 |
Packing Group: | Ⅱ |
Num. heavy atoms | 16 |
Num. arom. heavy atoms | 6 |
Fraction Csp3 | 0.33 |
Num. rotatable bonds | 3 |
Num. H-bond acceptors | 7.0 |
Num. H-bond donors | 1.0 |
Molar Refractivity | 44.12 |
TPSA ? Topological Polar Surface Area: Calculated from |
26.02 Ų |
Log Po/w (iLOGP)? iLOGP: in-house physics-based method implemented from |
1.99 |
Log Po/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by |
2.55 |
Log Po/w (WLOGP)? WLOGP: Atomistic method implemented from |
5.34 |
Log Po/w (MLOGP)? MLOGP: Topological method implemented from |
3.6 |
Log Po/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by |
3.55 |
Consensus Log Po/w? Consensus Log Po/w: Average of all five predictions |
3.41 |
Log S (ESOL):? ESOL: Topological method implemented from |
-3.03 |
Solubility | 0.225 mg/ml ; 0.000926 mol/l |
Class? Solubility class: Log S scale |
Soluble |
Log S (Ali)? Ali: Topological method implemented from |
-2.74 |
Solubility | 0.439 mg/ml ; 0.0018 mol/l |
Class? Solubility class: Log S scale |
Soluble |
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by |
-4.22 |
Solubility | 0.0146 mg/ml ; 0.00006 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) |
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 |
-5.97 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 |
0.0 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) |
1.46 |
* 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 |
---|---|---|
Step 2. Preparation of (+/-) (3, 5-Bis-trifluoromethyl-benzyl)- [1- (toluene-4-sulfonyl)- 2,3, 4, 5-tetrahydro-1H-benzo [b] azepin-5-yl]-amine. A mixture of (+/-) 1- (Toluene-4-sulfonyl)-1, 2,3, 4-tetrahydro-benzo [b] azepin-5- one (500 mg, 1.58 mmol), 3,5-Bis (trifluoromethyl) benzylamine (423 mg, 1.74 mmol) and titanium (IV) isopropoxide (0.59 ml, 1.97 mmol) in diglyme (2 ml) is stirred at room temperature for 22 hours. The mixture is diluted with methanol (7 ml) and treated with sodium borohydride (90 mg, 2.37 mmol), then stirred at room temperature for 6 hours. The mixture is treated with 0. 1N aqueous NaOH (15 ml) and stirred for 10 minutes, then filtered. The filter cake is washed with 1: 1 ethanol : diethyl ether. The filtrate is diluted with water (70 ml) and extracted with ethyl acetate (2x30 ml). The combined organic extracts are washed with brine, dried (Na2SO4) and concentrated to an oil. The oil is < purified by silica gel column chromatography (eluent, 15 % ethyl acetate in hexanes) to give the title compound as a solid. Mass spectrum (ES+): 543 (M+H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
61% | Example 40 2,4-DICHLORO-5-N-[3',5'-BIS(TRIFLUOROMETHYL)BENZYL]PYRIMIDINE-5-CARBOXAMIDE The title compound was prepared as described in Example 1, but employing 2,4-dichloropyrimidine-5-carbonylchloride (0.10 g, 0.40 mmol) and 3,5-bistrifluoromethylbenzylamine (0.10 g, 0.45 mmol) to give the compound in a 61% yield (0.12 g); m.p. 144-145 C. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With acetic acid; N-ethyl-N,N-diisopropylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; In N,N-dimethyl-formamide; at 20℃; | General procedure: 3,5-Bis(trifluoromethyl)benzylamine (1.0 equiv., 0.125 mmol,30.5 mg) was added to a solution of Boc-AA-OH (AA Tyr, 1.0 equiv.,0.125 mmol, 42 mg for Tyr), HATU (1.0 equiv., 0.125 mmol, 47.5 mg),HOAc (1.0 equiv., 0.125 mmol, 17 mg) and DIEA (4.0 equiv.,0.500 mmol, 0.087 mL) in dry DMF (1.25 mL) at room temperature. Thereaction mixture was stirred for overnight (20 h) and then quenched with 0.5Maqueous solution of KHSO4 (5 mL). It was then extracted with DCM(3 15 mL). The combined organic part was subsequently washed withbrine, saturated sodium bicarbonate and again brine. Evaporation ofDCM under reduced pressure using rotary evaporator gave the crudeproduct in quantitative yield. The Boc group was removed by treating theproduct with 80% TFA in DCM for 1 h at room temperature [36] Removalof volatiles provided the unprotected bis(trifluoromethyl)benzylaminederivative of the respective single amino acid. Washing with 1:4 solutionsof ether and hexanes (3 10 mL) provided the final product in >80%yield with <95% (HPLC) |
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