Structure of 214360-65-3
*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. : | 214360-65-3 |
Formula : | C13H16BF3O2 |
M.W : | 272.07 |
SMILES Code : | CC1(C)OB(OC1(C)C)C1=CC=C(C=C1)C(F)(F)F |
MDL No. : | MFCD05863924 |
InChI Key : | GCQADNWXVSTJQW-UHFFFAOYSA-N |
Pubchem ID : | 2760605 |
GHS Pictogram: |
![]() |
Signal Word: | Warning |
Hazard Statements: | H302-H413 |
Precautionary Statements: | P264-P270-P273-P301+P312-P330 |
Num. heavy atoms | 19 |
Num. arom. heavy atoms | 6 |
Fraction Csp3 | 0.54 |
Num. rotatable bonds | 2 |
Num. H-bond acceptors | 5.0 |
Num. H-bond donors | 0.0 |
Molar Refractivity | 67.92 |
TPSA ? Topological Polar Surface Area: Calculated from |
18.46 Ų |
Log Po/w (iLOGP)? iLOGP: in-house physics-based method implemented from |
0.0 |
Log Po/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by |
3.79 |
Log Po/w (WLOGP)? WLOGP: Atomistic method implemented from |
4.16 |
Log Po/w (MLOGP)? MLOGP: Topological method implemented from |
2.68 |
Log Po/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by |
2.87 |
Consensus Log Po/w? Consensus Log Po/w: Average of all five predictions |
2.7 |
Log S (ESOL):? ESOL: Topological method implemented from |
-4.02 |
Solubility | 0.0262 mg/ml ; 0.0000963 mol/l |
Class? Solubility class: Log S scale |
Moderately soluble |
Log S (Ali)? Ali: Topological method implemented from |
-3.87 |
Solubility | 0.0366 mg/ml ; 0.000134 mol/l |
Class? Solubility class: Log S scale |
Soluble |
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by |
-4.88 |
Solubility | 0.00356 mg/ml ; 0.0000131 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) |
Yes |
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 |
-5.27 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 |
0.0 |
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<1.0 |
Synthetic accessibility? Synthetic accessibility score: from 1 (very easy) to 10 (very difficult) |
2.81 |
* 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 |
---|---|---|
General procedure: [RuCl2(p-cymene)]2 (2.3 mg, 3.8 mumol) and TpMe2K (2.5 mg, 7.5 mumol)were placed in a resealable Schlenk tube. The tube was evacuated,backfilled with dinitrogen and then charged with the arene 2 (5 mmol).After stirring the mixture at room temperature for 1 h, pinacolborane(1; 36 muL, 0.25 mmol) was added. The reaction mixture was thenstirred at 120 C for 16 h. After the reaction, the mixture was analysedby GC and GC-MS. The volatile material was removed in vacuo, andthe residue was purified by Kugelrohr distillation. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With bis(1,5-cyclooctadiene)nickel (0); 1,3-bis(mesityl)imidazolium chloride; sodium t-butanolate; at 140℃; for 24h;Inert atmosphere; Glovebox; Sealed tube; | General procedure: A 20-mL glass vessel equipped with J. Young O-ring tap containing a magnetic stirring bar was dried with a heat-gun under reduced pressure and filled with nitrogen after cooling to room temperature. After adding bis(pinacolato)diboron (127.0 mg, 0.5 mmol), the vessel was introduced inside an argon-atmosphere glovebox. In the glovebox, Ni(cod)2 (13.8 mg, 0.05 mmol) and CsF (19.0 mg, 0.125 mmol) were added to the vessel, which was sealed with O-ring tap and then taken out of the glovebox. Then, PCyp3 (23.8 mg, 0.1 mmol) and benzene derivative 1 (3.0 mL) were added to the vessel under nitrogen atmosphere. The vessel was heated at 140 C for 24 h in an oil bath with stirring. After cooling the reaction mixture to room temperature, the mixture was concentrated and directly purified by preparative thin-layer chromatography (PTLC; hexane/ethyl acetate as the eluent) to afford the borylation product 2. Yields of 2 are calculated based on bis(pinacolato)diboron. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
General procedure: In a glovebox, [Ir(OMe)(cod)]2 (33.1 mg, 0.050 mmol, 0.10 equiv), ICy?HCl (26.2 mg, 0.10 mmol,0.20 equiv), NaOt-Bu (19.2 mg, 0.20 mmol, 0.40 equiv) and benzene (1.0 mL) were added to a10 mL-sample vial with a Teflon-sealed screwcap, and stirred for 5 min at room temperature. 1g(113.1 mg, 1.0 mmol, 2.0 equiv) was added, and then the cap was screwed on to seal the vial. Thevial was stirred at 110 C for 18 h. The reaction mixture was cooled to room temperature. Pinacol(236 mg, 2.0 mmol, 4.0 equiv) in THF (2.0 mL) was added and the reaction mixture was stirred for1.5 h at room temperature under N2. The crude mixture was filtered through a pad of Celite andeluted with EtOAc. The filtrate was concentrated in vacuo and sampled for analysis by 1H NMRspectroscopy using 1,2-dichloroethane as an internal standard. The residue was purified by flashcolumn chromatography over silica gel eluting with hexane/EtOAc. Product-containing fractionswere concentrated in vacuo to give a pure borylated product. |
A114283 [325142-82-3]
4,4,5,5-Tetramethyl-2-(3-(trifluoromethyl)phenyl)-1,3,2-dioxaborolane
Similarity: 0.99
A130067 [69807-91-6]
2-(3,5-Bis(trifluoromethyl)phenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Similarity: 0.99
A187436 [1234319-14-2]
2-(4-(Difluoromethyl)phenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Similarity: 0.97
A251633 [879275-72-6]
2-(2-(Difluoromethyl)phenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Similarity: 0.92
A348452 [1073353-68-0]
2-(2-Fluoro-4-(trifluoromethyl)phenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Similarity: 0.90
A114283 [325142-82-3]
4,4,5,5-Tetramethyl-2-(3-(trifluoromethyl)phenyl)-1,3,2-dioxaborolane
Similarity: 0.99
A130067 [69807-91-6]
2-(3,5-Bis(trifluoromethyl)phenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Similarity: 0.99
A187436 [1234319-14-2]
2-(4-(Difluoromethyl)phenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Similarity: 0.97
A251633 [879275-72-6]
2-(2-(Difluoromethyl)phenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Similarity: 0.92
A348452 [1073353-68-0]
2-(2-Fluoro-4-(trifluoromethyl)phenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Similarity: 0.90
A114283 [325142-82-3]
4,4,5,5-Tetramethyl-2-(3-(trifluoromethyl)phenyl)-1,3,2-dioxaborolane
Similarity: 0.99
A130067 [69807-91-6]
2-(3,5-Bis(trifluoromethyl)phenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Similarity: 0.99
A187436 [1234319-14-2]
2-(4-(Difluoromethyl)phenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Similarity: 0.97
A251633 [879275-72-6]
2-(2-(Difluoromethyl)phenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Similarity: 0.92
A348452 [1073353-68-0]
2-(2-Fluoro-4-(trifluoromethyl)phenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Similarity: 0.90
A114283 [325142-82-3]
4,4,5,5-Tetramethyl-2-(3-(trifluoromethyl)phenyl)-1,3,2-dioxaborolane
Similarity: 0.99
A130067 [69807-91-6]
2-(3,5-Bis(trifluoromethyl)phenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Similarity: 0.99
A348452 [1073353-68-0]
2-(2-Fluoro-4-(trifluoromethyl)phenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Similarity: 0.90
A100922 [1432571-98-6]
4,4,5,5-Tetramethyl-2-(4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl)-1,3,2-dioxaborolane
Similarity: 0.87
A111294 [1416721-24-8]
2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)benzaldehyde
Similarity: 0.85