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 138526-69-9
*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 !
Change View
Size | Price | VIP Price | US Stock |
Global Stock |
In Stock | ||
{[ item.pr_size ]} |
Inquiry
{[ getRatePrice(item.pr_usd, 1,1,item.pr_is_large_size_no_price, item.pr_usd) ]} {[ getRatePrice(item.pr_usd,item.pr_rate,1,item.pr_is_large_size_no_price, item.discount_usd) ]} {[ getRatePrice(item.pr_usd, 1,1,item.pr_is_large_size_no_price, item.pr_usd) ]} |
Inquiry {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate,item.pr_is_large_size_no_price, item.vip_usd) ]} | Inquiry {[ item.pr_usastock ]} In Stock Inquiry - | {[ item.pr_chinastock ]} {[ item.pr_remark ]} In Stock 1-2 weeks - Inquiry - | Login | - + | Inquiry |
Please Login or Create an Account to: See VIP prices and availability
US Stock: ship in 0-1 business day
Global Stock: ship in 5-7 days
1-2weeks
Inquiry
{[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate,item.pr_is_large_size_no_price, item.vip_usd) ]}
{[ getRatePrice(item.pr_usd, 1,1,item.pr_is_large_size_no_price, item.pr_usd) ]}
{[ getRatePrice(item.pr_usd,1,item.mem_rate,item.pr_is_large_size_no_price, item.pr_usd) ]}
Inquiry
{[ getRatePrice(item.pr_usd,item.pr_rate,1,item.pr_is_large_size_no_price, item.vip_usd) ]}
{[ getRatePrice(item.pr_usd, 1,1,item.pr_is_large_size_no_price, item.pr_usd) ]}
{[ getRatePrice(item.pr_usd, 1,1,item.pr_is_large_size_no_price, item.pr_usd) ]}
In Stock
- +
Please Login or Create an Account to: See VIP prices and availability
US Stock: ship in 0-1 business day
Global Stock: ship in 2 weeks
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'.
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. : | 138526-69-9 |
Formula : | C6H2BrF3 |
M.W : | 210.98 |
SMILES Code : | C1=C(Br)C=C(C(=C1F)F)F |
MDL No. : | MFCD00070738 |
InChI Key : | HKJCELUUIFFSIN-UHFFFAOYSA-N |
Pubchem ID : | 611409 |
GHS Pictogram: |
![]() ![]() ![]() ![]() |
Signal Word: | Danger |
Hazard Statements: | H315-H318-H351-H411-H226 |
Precautionary Statements: | P501-P273-P202-P240-P210-P233-P201-P243-P241-P242-P264-P280-P370+P378-P391-P308+P313-P362+P364-P303+P361+P353-P332+P313-P305+P351+P338+P310-P403+P235-P405 |
Class: | 3 |
UN#: | 1993 |
Packing Group: | Ⅲ |
Num. heavy atoms | 10 |
Num. arom. heavy atoms | 6 |
Fraction Csp3 | 0.0 |
Num. rotatable bonds | 0 |
Num. H-bond acceptors | 3.0 |
Num. H-bond donors | 0.0 |
Molar Refractivity | 34.02 |
TPSA ? Topological Polar Surface Area: Calculated from |
0.0 Ų |
Log Po/w (iLOGP)? iLOGP: in-house physics-based method implemented from |
2.1 |
Log Po/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by |
3.02 |
Log Po/w (WLOGP)? WLOGP: Atomistic method implemented from |
4.13 |
Log Po/w (MLOGP)? MLOGP: Topological method implemented from |
4.33 |
Log Po/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by |
3.8 |
Consensus Log Po/w? Consensus Log Po/w: Average of all five predictions |
3.48 |
Log S (ESOL):? ESOL: Topological method implemented from |
-3.49 |
Solubility | 0.0675 mg/ml ; 0.00032 mol/l |
Class? Solubility class: Log S scale |
Soluble |
Log S (Ali)? Ali: Topological method implemented from |
-2.69 |
Solubility | 0.436 mg/ml ; 0.00207 mol/l |
Class? Solubility class: Log S scale |
Soluble |
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by |
-4.09 |
Solubility | 0.017 mg/ml ; 0.0000805 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) |
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) |
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 |
-5.44 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 |
2.0 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) |
1.54 |
* 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 |
---|---|---|
Using 4-[2-(trans-4-propylcyclohexyl)ethyl]cyclohexanone and 1-bromo-3,4,5-trifluorobenzene as starting raw materials, 1-(trans-4-propylcyclohexyl)-2-[trans-4-(3,4,5-trifluorophenyl)cyclohexyl]ethane was obtained in the same manner as in Example 1. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
81% | With lithium hydroxide; In dimethyl sulfoxide; at 100℃; for 24h; | 3,4,5-trifluorobromobenzene(41.88,0.2111001), high purity KOH (9.68,0.4111001), methanol (88,0.25 mol 1), DMSO (200 mL) was added to the reactor and the reaction was stirred at 100 C for 24 hours. After the end of the reaction, add to the systemAnd diluted with 800 mL of cyclohexane and washed three times with 300 mL of saturated brine. The organic phase was separated and dried over anhydrous sodium sulfate,Filtered, evaporated to dryness, and then it was loaded onto a silica gel column to separate n-hexane: ethyl acetate = 9: 1 (volume ratio)Of the mixed solvent as an eluent until the product is present, the solution containing the product is collected by steaming and steaming to obtain 2,6-Difluoro-4-bromo-methoxybenzene in a yield of 81%. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
62% | To a stirred mixture of 5-bromo-1, 2, 3-trifluorobenzene (2 g, 9.48 mmol) in THF (20 mL) was added LDA (2 M in THF, 5.7 mL, 11.37 mmol) at -65C for 30 minutes. Then DMF (1.1 mL, 14.22 mmol) was added to above solution. The reaction mixture was stirred at this temperature for 3 hours. Then the mixture was quenched with sat. NH 4Cl aq. (20 mL) and extracted with EtOAc (20 mL x 3). The combined organic layers were washed with brine (20 mL), dried over Na 2SO 4 and concentrated under reduced pressure. The residue was purified by flash column chromatography on silica gel to give 6-bromo-2, 3, 4-trifluorobenzaldehyde (1.4 g, yield 62%) as a yellow solid. LC-MS: 239, 241 (M+H) +. |
A666158 [176317-02-5]
1-Bromo-2,3,4-trifluorobenzene
Similarity: 0.92
A144736 [344-04-7]
1-Bromo-2,3,4,5,6-pentafluorobenzene
Similarity: 0.88
A734309 [327-52-6]
1-Bromo-2,4,5-trifluorobenzene
Similarity: 0.87
A202536 [17299-95-5]
1,5-Dibromo-2,3,4-trifluorobenzene
Similarity: 0.86
A666158 [176317-02-5]
1-Bromo-2,3,4-trifluorobenzene
Similarity: 0.92
A144736 [344-04-7]
1-Bromo-2,3,4,5,6-pentafluorobenzene
Similarity: 0.88
A734309 [327-52-6]
1-Bromo-2,4,5-trifluorobenzene
Similarity: 0.87
A202536 [17299-95-5]
1,5-Dibromo-2,3,4-trifluorobenzene
Similarity: 0.86
A666158 [176317-02-5]
1-Bromo-2,3,4-trifluorobenzene
Similarity: 0.92
A144736 [344-04-7]
1-Bromo-2,3,4,5,6-pentafluorobenzene
Similarity: 0.88
A734309 [327-52-6]
1-Bromo-2,4,5-trifluorobenzene
Similarity: 0.87
A202536 [17299-95-5]
1,5-Dibromo-2,3,4-trifluorobenzene
Similarity: 0.86