Structure of 315180-17-7
*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. : | 315180-17-7 |
Formula : | C6H6FNO |
M.W : | 127.12 |
SMILES Code : | OCC1=NC(F)=CC=C1 |
MDL No. : | MFCD07783827 |
InChI Key : | OWTCZNAMUJIMOC-UHFFFAOYSA-N |
Pubchem ID : | 12045263 |
GHS Pictogram: |
![]() |
Signal Word: | Warning |
Hazard Statements: | H302-H315-H319-H335 |
Precautionary Statements: | P261-P305+P351+P338 |
Num. heavy atoms | 9 |
Num. arom. heavy atoms | 6 |
Fraction Csp3 | 0.17 |
Num. rotatable bonds | 1 |
Num. H-bond acceptors | 3.0 |
Num. H-bond donors | 1.0 |
Molar Refractivity | 30.32 |
TPSA ? Topological Polar Surface Area: Calculated from |
33.12 Ų |
Log Po/w (iLOGP)? iLOGP: in-house physics-based method implemented from |
1.26 |
Log Po/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by |
-4.91 |
Log Po/w (WLOGP)? WLOGP: Atomistic method implemented from |
0.98 |
Log Po/w (MLOGP)? MLOGP: Topological method implemented from |
0.31 |
Log Po/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by |
1.63 |
Consensus Log Po/w? Consensus Log Po/w: Average of all five predictions |
-0.15 |
Log S (ESOL):? ESOL: Topological method implemented from |
2.04 |
Solubility | 13900.0 mg/ml ; 109.0 mol/l |
Class? Solubility class: Log S scale |
Highly soluble |
Log S (Ali)? Ali: Topological method implemented from |
4.85 |
Solubility | 8970000.0 mg/ml ; 70500.0 mol/l |
Class? Solubility class: Log S scale |
Highly soluble |
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by |
-2.09 |
Solubility | 1.03 mg/ml ; 0.00807 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) |
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 |
-10.56 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 |
2.0 |
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) |
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 |
---|---|---|
With thionyl chloride; In dichloromethane; at 20℃; for 2h; | Production Example 7-3: 2-Chloromethyl-6-fluoropyridine: Thionyl chloride (25 mL) was added to a dichloromethane solution (80 mL) of the compound (1.1 g) obtained in Production Example 7-2, and stirred at room temperature for 2 hours. The solvent was evaporated off under reduced pressure, ethyl acetate was added to the resulting residue, and the organic layer was washed with aqueous saturated sodium hydrogencarbonate solution. The organic layer was dried with anhydrous magnesium sulfate, and the solvent was evaporated off under reduced pressure to obtain the entitled compound (990 mg). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
26 mg | With 4,5-bis-(di-tert-butyl-phosphanyl)-9,9-dimethyl-9H-xanthene; tris(dibenzylideneacetone)dipalladium(0) chloroform complex; caesium carbonate; In toluene; at 100℃; for 4h;Inert atmosphere; | Example 86 2-[(6-Fluoropyridin-2-yl)methoxy]-4-(pyridin-3-yl)-5,6,7,8-tetrahydroquinoline To 2-chloro-4-(pyridin-3-yl)-5,6,7,8-tetrahydroquinoli ne (65 mg), <strong>[315180-17-7](6-fluoropyridin-2-yl)methanol</strong> (34 mg), Pd2(dba)3·CHCl3 (17 mg), t-Bu-X-Phos (18 mg) and cesium carbonate (174 mg) was added toluene (2.6 mL), and the mixture was degassed, then stirred at 100C for 4 hours under Ar atmosphere. The mixture was filtered through Celite and the solvent was evaporated under reduced pressure. The resulting residue was purified by silica gel column chromatography to give the title compound (26 mg) as colorless oil. [MS (ESI) m/z 336.2 (M+H)+] |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
59 mg | With 4,5-bis-(di-tert-butyl-phosphanyl)-9,9-dimethyl-9H-xanthene; tris(dibenzylideneacetone)dipalladium(0) chloroform complex; caesium carbonate; In toluene; at 100℃; for 14h;Inert atmosphere; | [Step 2] Production of 2-[(6-fluoropyridin-2-yl)methoxy]-4-(pyrimidin-5-yl )-5,6,7,8-tetrahydroquinoline To 2-chloro-4-(pyrimidin-5-yl)-5,6,7,8-tetrahydroquino line (71 mg), <strong>[315180-17-7](6-fluoropyridin-2-yl)methanol</strong> (41 mg), Pd2(dba)3·CHCl3 (20 mg), t-Bu-X-Phos (33 mg) and cesium carbonate (315 mg) was added toluene (2.9 mL), and the mixture was degassed, then stirred under Ar atmosphere at 100C for 14 hours. After the reaction mixture was allowed to return to room temperature, diluted with ethyl acetate, filtered through Celite, and the filtrate was evaporated under reduced pressure. The resulting residue was purified by silica gel column chromatography to give the title compound (59 mg) as a pale yellow powder. [MS (ESI) m/z 337.3 (M+H)+] |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
22 mg | With 4,5-bis-(di-tert-butyl-phosphanyl)-9,9-dimethyl-9H-xanthene; tris(dibenzylideneacetone)dipalladium(0) chloroform complex; sodium t-butanolate; In toluene; at 100℃; for 4h;Molecular sieve; Inert atmosphere; | Example 39 2-[(6-Fluoropyridin-2-yl)methoxy]-4-(2-methylpyrimi din-5-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine To 2-chloro-4-(2-methylpyrimidin-5-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine (100 mg), <strong>[315180-17-7](6-fluoropyridin-2-yl)methanol</strong> (62 mg), t-Bu-X-Phos (41 mg), NaO-t-Bu (78 mg), Pd2(dba)3·CHCl3 (25 mg) and MS4A was added toluene (2 mL), and the mixture was degassed, then stirred under Ar atmosphere at 100C for 4 hours. After the reaction mixture was allowed to return to room temperature, diluted with ethyl acetate, filtered through Celite, and the filtrate was evaporated under reduced pressure. The resulting residue was purified by silica gel column chromatography to give the title compound (22 mg) as a white powder. [MS (ESI) m/z 337.4 (M+H)+] |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With 4,5-bis-(di-tert-butyl-phosphanyl)-9,9-dimethyl-9H-xanthene; tris(dibenzylideneacetone)dipalladium(0) chloroform complex; caesium carbonate; In toluene; at 100℃; for 4h;Inert atmosphere; | [Step 3] Production of 4-(2-fluoropyridin-3-yl)-2-[(6-fluoropyridin-2-yl)m ethoxy]-5,6,7,8-tetrahydroquinoline To 2-chloro-4-(2-fluoropyridin-3-yl)-5,6,7,8-tetrahydr oquinoline (62 mg), <strong>[315180-17-7](6-fluoropyridin-2-yl)methanol</strong> (36 mg), Pd2(dba)3·CHCl3 (15 mg), t-Bu-X-Phos (24 mg) and cesium carbonate (231 mg) was added toluene (2.6 mL), and the mixture was degassed, then stirred under Ar atmosphere at 100C for 4 hours. After the reaction mixture was allowed to return to room temperature, diluted with ethyl acetate, filtered through Celite, and the filtrate was evaporated under reduced pressure. The resulting residue was purified by silica gel column chromatography to give the title compound as colorless oil. [MS (ESI) m/z 354.4 (M+H)+] |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
57 mg | With 4,5-bis-(di-tert-butyl-phosphanyl)-9,9-dimethyl-9H-xanthene; tris-(dibenzylideneacetone)dipalladium(0); caesium carbonate; In toluene; at 100℃; for 8h;Inert atmosphere; | [Step 2] Production of 5-{2-[(6-fluoropyridin-2-yl)methoxy]-5,6,7,8-tetrah ydroquinolin-4-yl}pyridine-2-carbonitrile To 5-(2-chloro-5,6,7,8-tetrahydroquinolin-4-yl)pyridin e-2-carbonitrile (90 mg), <strong>[315180-17-7](6-fluoropyridin-2-yl)methanol</strong> (55 mg), Pd2(dba)3 (31 mg), t-Bu-X-Phos (28 mg) and cesium carbonate (218 mg) was added toluene (3 mL) and the mixture was degassed, then stirred under Ar atmosphere at 100C for 8 hours. After the reaction mixture was allowed to return to room temperature, diluted with ethyl acetate, filtered through Celite, and the filtrate was evaporated under reduced pressure. The resulting residue was purified by silica gel column chromatography to give the title compound (57 mg) as a white powder. [MS (ESI) m/z 361.3 (M+H)+] |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With triethylamine; In dichloromethane; at 0 - 20℃; | The mesylate of <strong>[315180-17-7](6-fluoropyridin-2-yl)methanol</strong> (100 mg) was prepared by reaction with methanesulfonyl chloride (1 .1 eq) and triethylamine (2 eq) in DCM at 0 C, with warming to ambient temperature. N-[1 -(Fluoromethyl)cyclopropyl]-3-[(1 -methylpyrazol-4- yl)methyl]-2,4-dioxo-1 1H-quinazoline-6-sulfonamide (100 mg, 0.260 mmol), the crude mesylate (55 mg, 0.286 mmol) and potassium carbonate (43 mg, 0.312 mmol) in DMF was conventionally heated to 70 C for 4 h. Usual work-up afforded the desired product (26 mg, 0.050 mmol, 19%) as a white powder |