Structure of 1007-15-4
*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. : | 1007-15-4 |
Formula : | C8H6BrFO |
M.W : | 217.04 |
SMILES Code : | C1=C(C(=CC=C1C(C)=O)F)Br |
MDL No. : | MFCD00042466 |
InChI Key : | SZDWTGAORQQQGY-UHFFFAOYSA-N |
Pubchem ID : | 70508 |
GHS Pictogram: |
![]() |
Signal Word: | Warning |
Hazard Statements: | H315-H319-H335 |
Precautionary Statements: | P261-P305+P351+P338 |
Num. heavy atoms | 11 |
Num. arom. heavy atoms | 6 |
Fraction Csp3 | 0.12 |
Num. rotatable bonds | 1 |
Num. H-bond acceptors | 2.0 |
Num. H-bond donors | 0.0 |
Molar Refractivity | 44.29 |
TPSA ? Topological Polar Surface Area: Calculated from |
17.07 Ų |
Log Po/w (iLOGP)? iLOGP: in-house physics-based method implemented from |
2.03 |
Log Po/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by |
2.4 |
Log Po/w (WLOGP)? WLOGP: Atomistic method implemented from |
3.21 |
Log Po/w (MLOGP)? MLOGP: Topological method implemented from |
2.94 |
Log Po/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by |
3.25 |
Consensus Log Po/w? Consensus Log Po/w: Average of all five predictions |
2.76 |
Log S (ESOL):? ESOL: Topological method implemented from |
-3.04 |
Solubility | 0.2 mg/ml ; 0.000922 mol/l |
Class? Solubility class: Log S scale |
Soluble |
Log S (Ali)? Ali: Topological method implemented from |
-2.4 |
Solubility | 0.864 mg/ml ; 0.00398 mol/l |
Class? Solubility class: Log S scale |
Soluble |
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by |
-3.87 |
Solubility | 0.0291 mg/ml ; 0.000134 mol/l |
Class? Solubility class: Log S scale |
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 |
-5.92 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) |
1.52 |
* 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 |
---|---|---|
With potassium acetate; In 1,4-dioxane; dimethyl sulfoxide; | 1-[4-Fluoro-3-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)phenyl]ethanone To a solution of 3-bromo-4-fluoroacetophenone (10 g, 46.07 mmol) and bis(pinacolato)diboron (12.87 g, 50.68 mmol) in 1,4-dioxane (90 ml) and DMSO (10 ml) was added potassium acetate (9.04 g, 92.14 mmol) and the mixture degassed for 1 h. Dichloro[1,1'-bis(diphenylphosphino)-ferrocene]palladium(II) dichloromethane (DCM) adduct (1.13 g, 1.38 mmol) was added and the mixture degassed for a further 15 min and then heated at 90 C. for 18 h. After cooling to ambient temperature the mixture was filtered and the filter cake washed with ethyl acetate (2*50 ml). The filtrate was then washed with water (100 ml), brine (100 ml), dried (MgSO4), filtered and evaporated to give the title product as a brown oil which was used without further purification (12.0 g): δH (400 MHz, CDCl3) 1.38 (12H, s), 2.61 (2H, s), 2.61 (3H, s), 7.10 (1H, t, J 8.6 Hz), 8.05-8.09 (1H, m), 8.35 (1H, dd, J 2.3, 5.5 Hz). | |
With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium acetate; In 1,4-dioxane; at 110.0℃; for 0.166667h;Microwave irradiation; | General procedure: To 2 mL of 1,4-dioxane in microwave reaction vessel were added bromobenzene (0.20 g, 1.27 mmol), bis(pinacolato)diboron (0.36 g, 1.40 mmol), potassium acetate (0.38 g, 3.8 mmol), and PdCl2(dppf) (0.028 g, 0.038 mmol). The reaction mixture was heated to 110 C by microwave irradiation at power 100 W for 10 min. After solvent was removed under reduced pressure, the residue was purified by dry column vacuum chromatography (DCVC) using dichloromethane (DCM) as eluent provided the 0.16 g in 62 % yield; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
1-Bromo-3-[1-(4-methoxy-3-chlorophenyl)-vinyl]-6-fluorobenzene A solution of n-butyllithium (1.6 M solution in hexane, 20 mL, 1.1 eq) was added dropwise to a solution of <strong>[50638-47-6]4-bromo-2-chloro-1-methoxy-benzene</strong> (6 g, 27 mmol, 1 eq) in tetrahydrofuran (25 mL) at -78 C. After stirring 30 min 3-bromo-4-fluoroacetophenone (5.8 g, 27 mmol, 1 eq) in tetrahydrofuran (25 mL) was added dropwise. The mixture was allowed to warm up to room temperature and stirred for 2 h, then treated with water (10 mL), extracted with ethyl acetate, dried (sodium sulfate) and concentrated in vacuo. The crude was dissolved in acetic acid (80 mL) and concentrated sulfuric acid (17 mL) was added. The mixture was warmed to 75 C. for 30 min, cooled at room temperature and neutralized with 1 N NaOH. The aqueous phase was extracted with dichloromethane (3*100 mL), dried (sodium sulfate) the solvent was removed under reduced pressure. The residue was purified by column chromatography (cyclohexane) to afford the title compound as a colourless oil (3.2 g, 36%); Mass (calculated) C15H11BrClFO [341]; (found) [M+H+]=342 LC Rt=3.05 min (5 min method) 1H-NMR (CDCl3): 3.90 (s, 3H), 5.35 (d, 2H), 6.88 (m, 1H), 7.06-7.26 (m, 4H), 7.50 (m, 1H) |
A138144 [105515-20-6]
1-(3-Bromo-5-fluorophenyl)ethanone
Similarity: 0.94
A104440 [866862-25-1]
5-Bromo-6-fluoro-2,3-dihydro-1H-inden-1-one
Similarity: 0.93
A140917 [1273595-81-5]
6-Bromo-5-fluoro-2,3-dihydro-1H-inden-1-one
Similarity: 0.93
A203164 [864773-64-8]
1-(5-Bromo-2,4-difluorophenyl)ethanone
Similarity: 0.93
A207550 [161957-61-5]
1-(3-Bromo-2-fluorophenyl)ethanone
Similarity: 0.93
A138144 [105515-20-6]
1-(3-Bromo-5-fluorophenyl)ethanone
Similarity: 0.94
A104440 [866862-25-1]
5-Bromo-6-fluoro-2,3-dihydro-1H-inden-1-one
Similarity: 0.93
A140917 [1273595-81-5]
6-Bromo-5-fluoro-2,3-dihydro-1H-inden-1-one
Similarity: 0.93
A203164 [864773-64-8]
1-(5-Bromo-2,4-difluorophenyl)ethanone
Similarity: 0.93
A207550 [161957-61-5]
1-(3-Bromo-2-fluorophenyl)ethanone
Similarity: 0.93
A138144 [105515-20-6]
1-(3-Bromo-5-fluorophenyl)ethanone
Similarity: 0.94
A104440 [866862-25-1]
5-Bromo-6-fluoro-2,3-dihydro-1H-inden-1-one
Similarity: 0.93
A140917 [1273595-81-5]
6-Bromo-5-fluoro-2,3-dihydro-1H-inden-1-one
Similarity: 0.93
A203164 [864773-64-8]
1-(5-Bromo-2,4-difluorophenyl)ethanone
Similarity: 0.93
A207550 [161957-61-5]
1-(3-Bromo-2-fluorophenyl)ethanone
Similarity: 0.93
A138144 [105515-20-6]
1-(3-Bromo-5-fluorophenyl)ethanone
Similarity: 0.94
A104440 [866862-25-1]
5-Bromo-6-fluoro-2,3-dihydro-1H-inden-1-one
Similarity: 0.93
A140917 [1273595-81-5]
6-Bromo-5-fluoro-2,3-dihydro-1H-inden-1-one
Similarity: 0.93
A203164 [864773-64-8]
1-(5-Bromo-2,4-difluorophenyl)ethanone
Similarity: 0.93
A207550 [161957-61-5]
1-(3-Bromo-2-fluorophenyl)ethanone
Similarity: 0.93