Structure of 4088-84-0
*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. : | 4088-84-0 |
Formula : | C8H3F4N |
M.W : | 189.11 |
SMILES Code : | C1=C(C=CC(=C1C#N)F)C(F)(F)F |
MDL No. : | MFCD00061280 |
InChI Key : | LCLVMSCLLULGRY-UHFFFAOYSA-N |
Pubchem ID : | 521016 |
GHS Pictogram: |
![]() |
Signal Word: | Warning |
Hazard Statements: | H302 |
Precautionary Statements: | P280-P305+P351+P338 |
Num. heavy atoms | 13 |
Num. arom. heavy atoms | 6 |
Fraction Csp3 | 0.12 |
Num. rotatable bonds | 1 |
Num. H-bond acceptors | 5.0 |
Num. H-bond donors | 0.0 |
Molar Refractivity | 36.12 |
TPSA ? Topological Polar Surface Area: Calculated from |
23.79 Ų |
Log Po/w (iLOGP)? iLOGP: in-house physics-based method implemented from |
1.81 |
Log Po/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by |
2.63 |
Log Po/w (WLOGP)? WLOGP: Atomistic method implemented from |
4.29 |
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 |
2.98 |
Log S (ESOL):? ESOL: Topological method implemented from |
-2.94 |
Solubility | 0.215 mg/ml ; 0.00114 mol/l |
Class? Solubility class: Log S scale |
Soluble |
Log S (Ali)? Ali: Topological method implemented from |
-2.78 |
Solubility | 0.314 mg/ml ; 0.00166 mol/l |
Class? Solubility class: Log S scale |
Soluble |
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by |
-3.65 |
Solubility | 0.0422 mg/ml ; 0.000223 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 |
-5.59 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 |
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 |
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) |
1.9 |
* 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 formic acid;aluminum nickel; In water; | 2-Fluoro-5-(trifluoromethyl)benzaldehyde A mixture of 18.7 g (0.0988 mol) of 2-fluoro-5-(trifluoromethyl)benzonitrile (prepared according to G. C. Finger et al., Chem. Comm., 1965, 430), 398 ml of 90% formic acid, 296 ml of water and 17.5 g of Raney nickel is heated for 5 hours at reflux and is then left standing overnight. The mixture is poured into 2.5 liters of water and extraction is carried out with methylene chloride (once 1 l and two times 500 ml). Filtration, washing with water, drying over Na2 SO4, filtration and distillation are carried out. Yd.: 10.1 g (53%) B.p.14 =70-72 C. IR: νc-o =1680 cm-1 |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With N-ethyl-N,N-diisopropylamine; In alpha,alpha,alpha-trifluorotoluene; at 160℃; for 0.5h;Microwave irradiation; | To a solution of 2-fluoro-5-trifluoromethylbenzonitrile IA (1.11 g, 5.87 mmol) and 3- (aminomethyl)thiophene IB (1.0 g, 8.85 ramol) in trifluoromethylbenzene (10 mL) was added diisopropylethylamine (2.3 g, 17.8 mmol). The reaction mixture was heated in a microwave reactor at 160 C for 30 minutes. Ethyl acetate ( 100 mL) was added and the organic layer was washed with 1 N hydrochloric acid and brine. The organic layer was dried over sodium sulfate. The organic solvent was evaporated under reduced pressure to provide 2-[(thiophen-3- yl-methyl)amino]-5-trifluoromethylbenzonitrile 1C (1.42 g, 5.04 mmol) which was used in the next step without further purification. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
To a solution of sodium hydride (4.60 g, 115 mmol) in DMSO (120 mL) was added <strong>[42726-73-8]tert-butyl methyl malonate</strong> dropwise. The resulting solution was heated to 100°C for 30 min then cooled to room temperature, where 3-cyano-4-fluorobenzotriflulide (9.86 g, 52.0 mmol) was added and the reaction reheated to 100°C. After 2 h the reaction was cooled to room temperature and poured into a mixture of saturated aqueous ammonium chloride (400 mL), EA (100 mL) and hexanes (100 mL). The organic layer was separated and washed once with saturated aqueous ammonium chloride, three times with water and once with brine. Filtration through a short plug of silica gel, followed by concentration under reduced pressure gave a crude yellow oil. This product was dissolved in ethyl alcohol (50 mL), treated with Raney Nickel (-1 g), and placed on a Parr shaker under 50 psi H2. After 18 h the reaction was filtered through celite and concentrated under reduced pressure to give 12.5 g of product (76 percent). ESI-MS calc. for C15H16F3N03 : 315; found 631 (2M+H). H NMR (CDC13, 500 MHz) 8 7.60 (d, J = 10.0 Hz, 1H), 7.50 (s, 1H), 7.44 (d, J = 10.0 Hz, 1H), 7.24 (bs, 1H), 4.86 (d, J = 14. 5 Hz, 1H), 4.46 (t, J = 14.5 Hz, 2H), 2.20 (bs, 1H), 1.45 (bs, 9H). |
A119199 [149793-69-1]
3-Fluoro-5-(trifluoromethyl)benzonitrile
Similarity: 0.93
A211966 [146070-35-1]
2-Fluoro-3-(trifluoromethyl)benzonitrile
Similarity: 0.91
A380007 [133116-83-3]
2-Fluoro-6-(trifluoromethyl)benzonitrile
Similarity: 0.91
A334352 [261951-81-9]
3-Fluoro-2-(trifluoromethyl)benzonitrile
Similarity: 0.91
A180950 [67515-59-7]
4-Fluoro-3-(trifluoromethyl)benzonitrile
Similarity: 0.91
A119199 [149793-69-1]
3-Fluoro-5-(trifluoromethyl)benzonitrile
Similarity: 0.93
A211966 [146070-35-1]
2-Fluoro-3-(trifluoromethyl)benzonitrile
Similarity: 0.91
A380007 [133116-83-3]
2-Fluoro-6-(trifluoromethyl)benzonitrile
Similarity: 0.91
A334352 [261951-81-9]
3-Fluoro-2-(trifluoromethyl)benzonitrile
Similarity: 0.91
A180950 [67515-59-7]
4-Fluoro-3-(trifluoromethyl)benzonitrile
Similarity: 0.91
A119199 [149793-69-1]
3-Fluoro-5-(trifluoromethyl)benzonitrile
Similarity: 0.93
A211966 [146070-35-1]
2-Fluoro-3-(trifluoromethyl)benzonitrile
Similarity: 0.91
A380007 [133116-83-3]
2-Fluoro-6-(trifluoromethyl)benzonitrile
Similarity: 0.91
A334352 [261951-81-9]
3-Fluoro-2-(trifluoromethyl)benzonitrile
Similarity: 0.91
A180950 [67515-59-7]
4-Fluoro-3-(trifluoromethyl)benzonitrile
Similarity: 0.91
A119199 [149793-69-1]
3-Fluoro-5-(trifluoromethyl)benzonitrile
Similarity: 0.93
A211966 [146070-35-1]
2-Fluoro-3-(trifluoromethyl)benzonitrile
Similarity: 0.91
A380007 [133116-83-3]
2-Fluoro-6-(trifluoromethyl)benzonitrile
Similarity: 0.91
A334352 [261951-81-9]
3-Fluoro-2-(trifluoromethyl)benzonitrile
Similarity: 0.91
A180950 [67515-59-7]
4-Fluoro-3-(trifluoromethyl)benzonitrile
Similarity: 0.91