Structure of 163395-24-2
*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. : | 163395-24-2 |
Formula : | C8H6FNO4 |
M.W : | 199.14 |
SMILES Code : | OC(=O)CC1=CC(F)=C(C=C1)[N+]([O-])=O |
MDL No. : | MFCD03094239 |
InChI Key : | BRWLAOKLDCMHIC-UHFFFAOYSA-N |
Pubchem ID : | 2774665 |
GHS Pictogram: |
![]() |
Signal Word: | Warning |
Hazard Statements: | H302-H315-H319-H335 |
Precautionary Statements: | P261-P305+P351+P338 |
Num. heavy atoms | 14 |
Num. arom. heavy atoms | 6 |
Fraction Csp3 | 0.12 |
Num. rotatable bonds | 3 |
Num. H-bond acceptors | 5.0 |
Num. H-bond donors | 1.0 |
Molar Refractivity | 46.77 |
TPSA ? Topological Polar Surface Area: Calculated from |
83.12 Ų |
Log Po/w (iLOGP)? iLOGP: in-house physics-based method implemented from |
0.9 |
Log Po/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by |
1.31 |
Log Po/w (WLOGP)? WLOGP: Atomistic method implemented from |
1.78 |
Log Po/w (MLOGP)? MLOGP: Topological method implemented from |
1.0 |
Log Po/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by |
-0.15 |
Consensus Log Po/w? Consensus Log Po/w: Average of all five predictions |
0.97 |
Log S (ESOL):? ESOL: Topological method implemented from |
-2.02 |
Solubility | 1.91 mg/ml ; 0.00957 mol/l |
Class? Solubility class: Log S scale |
Soluble |
Log S (Ali)? Ali: Topological method implemented from |
-2.66 |
Solubility | 0.44 mg/ml ; 0.00221 mol/l |
Class? Solubility class: Log S scale |
Soluble |
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by |
-1.84 |
Solubility | 2.87 mg/ml ; 0.0144 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 |
-6.58 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 |
0.56 |
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) |
1.78 |
* 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 |
---|---|---|
65% | With sulfuric acid; nitric acid; at 0 - 20℃; for 3.5h; | To a solution of nitric acid (1.6 mL) was added a solution of 2-(3-fluorophenyl)acetic acid (6 g, 38.93 mmol) in sulfuric acid (12 mL) dropwise with stirring at 0 C in 30 mm. The resulting solution was stirred for 3 h at room temperature and then water/ice was added. The resulting solution was extracted with of ethyl acetate and the organic layers combined and driedover anhydrous Na2504 and concentrated. The residue was purified by chromatography (ethylacetate/petroleum ether (1:3)) to afford 5 g (65%) of 2-(3-fluoro-4-nitrophenyl)acetic acid as ayellow solid. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With (methylsulfanyl)methane borane; In tetrahydrofuran; at 0 - 60℃; for 2.0h; | To a solution of 2-(3 -fluoro-4-nitrophenyl)acetic acid (5 g, 25.11 mmol) in THF (150mL) was added (methylsulfanyl)methane borane (5 mL) dropwise with stirring at 0 C. Theresulting solution was stirred for 2 h at 60 C and then concentrated. The reaction was then quenched by the addition of NH4C1(aq). The resulting solution was extracted with of ethyl acetate and the organic layers combined and dried over anhydrous Na2504 and concentrated to afford 5 g (crude) of 2-(3-fluoro-4-nitrophenyl)ethan-1-ol as yellow oil. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With thionyl chloride; at 25℃; for 1.5h; | Add <strong>[163395-24-2]2-(3-fluoro-4-nitrophenyl)acetic acid</strong> (1.00 g, 5.00 mmol), methanol (10 mL), and dichlorosulfoxide (1.19 g, 10.0 mmol) to a 25 mL vial at 25 C. Stir for 1.5 hours. Thin layer chromatography analysis detected the disappearance of the raw materials. Concentration gave the title compound. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With sodium hydrogencarbonate; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; In dichloromethane; at 20℃; for 23.0h; | To a CH2Cl2 (10 mL) solution of <strong>[163395-24-2]2-(3-fluoro-4-nitrophenyl)acetic acid</strong> (995.7 mg, 5 mmol) and morpholine (454 muL, 5.25 mmol), HATU (2.09 g, 5.5 mmol) and NaHCO3 (504 mg, 6 mmol) were added, and the solution was stirred at room temperature. Additional morpholine (0.2 mL) was added at 16 hours, 19 hours and 20 hours. At 23 hours, the reaction went to completion as monitored by LC-MS. Solvent was removed by rotary evaporation under reduced pressure, and the product was purified by silica gel column chromatography. Compound 2-(3-fluoro-4-nitrophenyl)-1-morpholinoethan-1-one was obtained as a light yellow oil and was used without further purification: 1H NMR (300 MHz, Chloroform-d) delta 8.05 (dd, J=8.1, 8.1 Hz, 1H), 7.24-7.15 (m, 2H), 3.77 (s, 2H), 3.71-3.63 (m, 6H), 3.50-3.47 (m, 2H); LRMS (M+H) m/z 269.50. |
A107189 [872141-25-8]
2-(3-Fluoro-2-nitrophenyl)acetic acid
Similarity: 0.91
A147637 [29640-98-0]
(5-Fluoro-2-nitrophenyl)acetic acid
Similarity: 0.90
A482110 [195609-18-8]
2-Fluoro-5-nitrophenylacetic acid
Similarity: 0.90
A107559 [192508-36-4]
2-(4-Fluoro-3-nitrophenyl)acetic acid
Similarity: 0.88
A183750 [315228-19-4]
2-(2-Fluoro-4-nitrophenyl)acetic acid
Similarity: 0.88
A107189 [872141-25-8]
2-(3-Fluoro-2-nitrophenyl)acetic acid
Similarity: 0.91
A147637 [29640-98-0]
(5-Fluoro-2-nitrophenyl)acetic acid
Similarity: 0.90
A482110 [195609-18-8]
2-Fluoro-5-nitrophenylacetic acid
Similarity: 0.90
A107559 [192508-36-4]
2-(4-Fluoro-3-nitrophenyl)acetic acid
Similarity: 0.88
A183750 [315228-19-4]
2-(2-Fluoro-4-nitrophenyl)acetic acid
Similarity: 0.88
A107189 [872141-25-8]
2-(3-Fluoro-2-nitrophenyl)acetic acid
Similarity: 0.91
A147637 [29640-98-0]
(5-Fluoro-2-nitrophenyl)acetic acid
Similarity: 0.90
A482110 [195609-18-8]
2-Fluoro-5-nitrophenylacetic acid
Similarity: 0.90
A107559 [192508-36-4]
2-(4-Fluoro-3-nitrophenyl)acetic acid
Similarity: 0.88
A183750 [315228-19-4]
2-(2-Fluoro-4-nitrophenyl)acetic acid
Similarity: 0.88
A107189 [872141-25-8]
2-(3-Fluoro-2-nitrophenyl)acetic acid
Similarity: 0.91
A147637 [29640-98-0]
(5-Fluoro-2-nitrophenyl)acetic acid
Similarity: 0.90
A482110 [195609-18-8]
2-Fluoro-5-nitrophenylacetic acid
Similarity: 0.90
A107559 [192508-36-4]
2-(4-Fluoro-3-nitrophenyl)acetic acid
Similarity: 0.88
A183750 [315228-19-4]
2-(2-Fluoro-4-nitrophenyl)acetic acid
Similarity: 0.88