Structure of 226888-37-5
*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. : | 226888-37-5 |
Formula : | C9H8FNO4 |
M.W : | 213.16 |
SMILES Code : | O=C(OC)CC1=CC=C(F)C([N+]([O-])=O)=C1 |
MDL No. : | MFCD09909451 |
InChI Key : | XRTVFSTWEJOKNN-UHFFFAOYSA-N |
Pubchem ID : | 22742120 |
GHS Pictogram: |
![]() |
Signal Word: | Warning |
Hazard Statements: | H302-H315-H319-H335 |
Precautionary Statements: | P261-P305+P351+P338 |
Num. heavy atoms | 15 |
Num. arom. heavy atoms | 6 |
Fraction Csp3 | 0.22 |
Num. rotatable bonds | 4 |
Num. H-bond acceptors | 5.0 |
Num. H-bond donors | 0.0 |
Molar Refractivity | 51.09 |
TPSA ? Topological Polar Surface Area: Calculated from |
72.12 Ų |
Log Po/w (iLOGP)? iLOGP: in-house physics-based method implemented from |
1.73 |
Log Po/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by |
1.64 |
Log Po/w (WLOGP)? WLOGP: Atomistic method implemented from |
1.87 |
Log Po/w (MLOGP)? MLOGP: Topological method implemented from |
1.31 |
Log Po/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by |
0.35 |
Consensus Log Po/w? Consensus Log Po/w: Average of all five predictions |
1.38 |
Log S (ESOL):? ESOL: Topological method implemented from |
-2.23 |
Solubility | 1.26 mg/ml ; 0.00593 mol/l |
Class? Solubility class: Log S scale |
Soluble |
Log S (Ali)? Ali: Topological method implemented from |
-2.77 |
Solubility | 0.364 mg/ml ; 0.00171 mol/l |
Class? Solubility class: Log S scale |
Soluble |
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by |
-2.55 |
Solubility | 0.606 mg/ml ; 0.00284 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 |
-6.44 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 |
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) |
1.98 |
* 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 |
---|---|---|
97% | at 80℃; | A mixture of 2-(4-fluoro-3-nitrophenyl)acetic acid (28.8 g, 0.14 mmol) and cone. H2S04 (10 ml_) in MeOH (30 ml_) was stirred at 80°C overnight. The resulting mixture was quenched with ice water and extracted with EtOAc. The organic layer was washed with sat. NaHC03 aq. solution and brine, dried over Na2S04, filtered and concentrated to give the title compound (30 g, 97percent yield) as a yellow oil. LCMS (ESI) m/z calcd for C9H8FN04: 213.04. Found: 214.26 (M+1)+. |
87% | for 2 h; | 4-fluoro-3-nitrophenylacetic acid (4. 55g, 22.9 MMOL) was suspended in 50 ml MEOH and added 0.15 mi H2SO4 followed by reflux for 2h. After cooling the reaction mixture was poured into water and then added NAHCO3 until PH>7. The extraction with EtOAc, drying with MGS04 and evaporation in vacuo gave 5e. Yield 4. 259, 87percent. |
A107559 [192508-36-4]
2-(4-Fluoro-3-nitrophenyl)acetic acid
Similarity: 0.93
A273657 [78543-07-4]
Ethyl 2-(3-fluoro-4-nitrophenyl)propanoate
Similarity: 0.91
A796469 [337529-74-5]
Methyl 2-Fluoro-4-nitrophenylacetate
Similarity: 0.89
A147637 [29640-98-0]
(5-Fluoro-2-nitrophenyl)acetic acid
Similarity: 0.86
A482110 [195609-18-8]
2-Fluoro-5-nitrophenylacetic acid
Similarity: 0.86
A107559 [192508-36-4]
2-(4-Fluoro-3-nitrophenyl)acetic acid
Similarity: 0.93
A273657 [78543-07-4]
Ethyl 2-(3-fluoro-4-nitrophenyl)propanoate
Similarity: 0.91
A796469 [337529-74-5]
Methyl 2-Fluoro-4-nitrophenylacetate
Similarity: 0.89
A147637 [29640-98-0]
(5-Fluoro-2-nitrophenyl)acetic acid
Similarity: 0.86
A482110 [195609-18-8]
2-Fluoro-5-nitrophenylacetic acid
Similarity: 0.86
A273657 [78543-07-4]
Ethyl 2-(3-fluoro-4-nitrophenyl)propanoate
Similarity: 0.91
A796469 [337529-74-5]
Methyl 2-Fluoro-4-nitrophenylacetate
Similarity: 0.89
A349591 [367-80-6]
Ethyl 4-fluoro-3-nitrobenzoate
Similarity: 0.83
A624010 [1214353-57-7]
Methyl 3-fluoro-2-nitrobenzoate
Similarity: 0.83
A184330 [946126-94-9]
Methyl 2-fluoro-3-nitrobenzoate
Similarity: 0.82
A107559 [192508-36-4]
2-(4-Fluoro-3-nitrophenyl)acetic acid
Similarity: 0.93
A273657 [78543-07-4]
Ethyl 2-(3-fluoro-4-nitrophenyl)propanoate
Similarity: 0.91
A796469 [337529-74-5]
Methyl 2-Fluoro-4-nitrophenylacetate
Similarity: 0.89
A147637 [29640-98-0]
(5-Fluoro-2-nitrophenyl)acetic acid
Similarity: 0.86
A482110 [195609-18-8]
2-Fluoro-5-nitrophenylacetic acid
Similarity: 0.86