Structure of 551001-79-7
*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 !
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. : | 551001-79-7 |
Formula : | C9H9BO4 |
M.W : | 191.98 |
SMILES Code : | COC1=CC=C(OC(B(O)O)=C2)C2=C1 |
MDL No. : | MFCD06801701 |
InChI Key : | XLIQZZGLIJLKTF-UHFFFAOYSA-N |
Pubchem ID : | 22221596 |
GHS Pictogram: |
![]() |
Signal Word: | Warning |
Hazard Statements: | H315-H319-H335 |
Precautionary Statements: | P261-P305+P351+P338 |
Num. heavy atoms | 14 |
Num. arom. heavy atoms | 9 |
Fraction Csp3 | 0.11 |
Num. rotatable bonds | 2 |
Num. H-bond acceptors | 4.0 |
Num. H-bond donors | 2.0 |
Molar Refractivity | 52.53 |
TPSA ? Topological Polar Surface Area: Calculated from |
62.83 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 |
1.24 |
Log Po/w (WLOGP)? WLOGP: Atomistic method implemented from |
0.12 |
Log Po/w (MLOGP)? MLOGP: Topological method implemented from |
-0.5 |
Log Po/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by |
-0.25 |
Consensus Log Po/w? Consensus Log Po/w: Average of all five predictions |
0.12 |
Log S (ESOL):? ESOL: Topological method implemented from |
-2.16 |
Solubility | 1.34 mg/ml ; 0.007 mol/l |
Class? Solubility class: Log S scale |
Soluble |
Log S (Ali)? Ali: Topological method implemented from |
-2.16 |
Solubility | 1.34 mg/ml ; 0.00696 mol/l |
Class? Solubility class: Log S scale |
Soluble |
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by |
-2.31 |
Solubility | 0.945 mg/ml ; 0.00492 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 |
No |
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 |
-6.59 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 |
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) |
2.69 |
* 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 triethylamine;bis-triphenylphosphine-palladium(II) chloride; In ethanol; at 140℃; for 0.25h;Microwave; | 5-Methoxybenzofuran boronic acid (230 mg, 1.20 mmol), <strong>[944401-65-4]5-bromo-6-fluoro-pyridin-2-ylamine</strong> (191 mg, 1.00 mmol), Pd(PPh3)2Cl2 (16.8 mg, 0.024 mmol) and Et3N (317 muL, 2.27 mmol) were mixed in EtOH (10 mL) in a microwave vial. The reaction mixture was stirred at 140 C. for 15 minutes in a microwave reactor. The volatiles were then removed under reduced pressure, the residue was suspended in water and the product was extracted with ethyl acetate. The organic layer was dried over Na2SO4, filtered and concentrated in vacuo. Purification of the crude product by flash column chromatography using 25% ethyl acetate in hexane gave 6-fluoro-5-(5-methoxy-benzofuran-2-yl)-pyridin-2-ylamine (130 mg) as an off-white solid. 1H NMR (400 MHz, CHLOROFORM-d) delta: 8.05-8.21 (m, 1H) 7.36 (d, J=8.59 Hz, 1H) 7.03 (d, J=1.95 Hz, 1H) 6.97 (d, J=3.12 Hz, 1H) 6.86 (dd, J=8.78, 2.54 Hz, 1H) 6.45 (d, J=6.63 Hz, 1H) 4.66 (br. s., 2H) 3.86 (s, 3H) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
8% | With tetrakis(triphenylphosphine) palladium(0); sodium carbonate; In water; toluene; at 20 - 90℃; for 7.5h;Inert atmosphere; | Step 2, Method 3: 4-(5-Methoxy-l-benzofuran-2-yl)pyridine-3-carbonitrile[0150] 4-Bromopyridine-3-carbonitrile (150 mg, 0.82 mmol), (5-methoxy-l- benzofuran-2-yl)boronic acid (236 mg, 1.23 mmol), sodium carbonate (174 mg, 1.64 mmol) and tetrakistriphenylphosphinepalladium(O) (47 mg, 0.04 mmol) were suspended in toluene (4 mL) and water (1 rnL). The mixture was heated at 90 C for 3.5 hours under a nitrogen atmosphere before being allowed to cool and stirred overnight at room temperature. The reaction mixture was heated to 90 C for 3 hours then treated with tetrakis(triphenylphosphine)palladium(0) (47 mg, 0.04 mmol) and heated to 90 C for 1 hour. The reaction mixture was allowed to cool to room temperature then diluted with ethyl acetate (15 mL) and washed with water (3 x 15 mL). The organic layer was washed with brine (2 x 15 mL), dried over magnesium sulphate, filtered and concentrated. The crude material was purified by FCC (silica, 12-100% ethyl acetate in heptane) and dried in a vacuum oven at 40 C for 2 hours to give the title compound 15.9 mg (8% yield) as an off-white solid.Example 1, Method 3: 4-(5-Methoxy-l-benzofuran-2-yl)pyridine-3-carbonitrile[0151] 5H MR (500 MHz, DMSO) 9.12 (s, 1H), 8.92 (d, J = 5.40 Hz, 1H), 8.07 (d, J = 5.38 Hz, 1H), 7.95 (s, 1H), 7.63 (d, J = 9.01 Hz, 1H), 7.37 (d, J = 2.51 Hz, 1H), 7.09 (dd, J = 2.61, 9.01 Hz, 1H), 3.82 (s, 3H). Tr(METCR1416) = 4.39 min, (ES+) (M+H)+251. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
59% | With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In methanol; toluene;Inert atmosphere; Reflux; | General procedure: <strong>[1458-01-1]Methyl 3,5-diamino-6-chloropyrazine-2-carboxylate</strong> 2 (1 eq.) was combined with K2CO3 (10 eq.), the appropriate (het)aryl boronic acid (1.5 eq.) and Pd(PPh3)4 (5 mol%) in a two-neck round bottom flask. The flask was connected to a condenser and purged with nitrogen. A 4:1 mixture of anhydrous toluene: MeOH (60 mL) was added via syringe and the reaction mixture was heated at reflux for 0.5-18 h. The mixture was allowed to cool to room temperature and filtered through Celite (10 x 3 cm, eluting with 3 x 20 mL EtOAc). The filtrate was evaporated to dryness and the residue purified by silica gel flash column chromatography using EtOAc/pet spirit. |
A500503 [952737-54-1]
(6-Methoxybenzofuran-2-yl)boronic acid
Similarity: 0.98
A134150 [845457-55-8]
(3-Methylbenzofuran-2-yl)boronic acid
Similarity: 0.94
A104492 [331833-83-1]
(5-Cyanobenzofuran-2-yl)boronic acid
Similarity: 0.90
A169114 [331833-99-9]
(5-Bromobenzofuran-2-yl)boronic acid
Similarity: 0.87
A401687 [473416-33-0]
(5-Fluorobenzofuran-2-yl)boronic acid
Similarity: 0.86
A500503 [952737-54-1]
(6-Methoxybenzofuran-2-yl)boronic acid
Similarity: 0.98
A151719 [338454-30-1]
(4-(Benzyloxy)-3-methylphenyl)boronic acid
Similarity: 0.65
A230167 [847560-49-0]
4-Benzyloxy-2-methylphenylboronic acid
Similarity: 0.65
A113646 [146631-00-7]
(4-(Benzyloxy)phenyl)boronic acid
Similarity: 0.65
A139473 [352525-98-5]
(6-Ethoxynaphthalen-2-yl)boronic acid
Similarity: 0.65
A500503 [952737-54-1]
(6-Methoxybenzofuran-2-yl)boronic acid
Similarity: 0.98
A134150 [845457-55-8]
(3-Methylbenzofuran-2-yl)boronic acid
Similarity: 0.94
A104492 [331833-83-1]
(5-Cyanobenzofuran-2-yl)boronic acid
Similarity: 0.90
A169114 [331833-99-9]
(5-Bromobenzofuran-2-yl)boronic acid
Similarity: 0.87
A401687 [473416-33-0]
(5-Fluorobenzofuran-2-yl)boronic acid
Similarity: 0.86