Structure of 913839-73-3
*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. : | 913839-73-3 |
Formula : | C8H6F3NO2 |
M.W : | 205.13 |
SMILES Code : | O=C(O)CC1=CC=C(C(F)(F)F)N=C1 |
MDL No. : | MFCD09924985 |
InChI Key : | GONSDVSNRVDRPU-UHFFFAOYSA-N |
Pubchem ID : | 51695709 |
GHS Pictogram: |
![]() |
Signal Word: | Warning |
Hazard Statements: | H315-H319-H335 |
Precautionary Statements: | P261-P305+P351+P338 |
Num. heavy atoms | 14 |
Num. arom. heavy atoms | 6 |
Fraction Csp3 | 0.25 |
Num. rotatable bonds | 3 |
Num. H-bond acceptors | 6.0 |
Num. H-bond donors | 1.0 |
Molar Refractivity | 40.78 |
TPSA ? Topological Polar Surface Area: Calculated from |
50.19 Ų |
Log Po/w (iLOGP)? iLOGP: in-house physics-based method implemented from |
1.16 |
Log Po/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by |
1.23 |
Log Po/w (WLOGP)? WLOGP: Atomistic method implemented from |
2.88 |
Log Po/w (MLOGP)? MLOGP: Topological method implemented from |
1.13 |
Log Po/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by |
2.1 |
Consensus Log Po/w? Consensus Log Po/w: Average of all five predictions |
1.7 |
Log S (ESOL):? ESOL: Topological method implemented from |
-2.01 |
Solubility | 2.02 mg/ml ; 0.00987 mol/l |
Class? Solubility class: Log S scale |
Soluble |
Log S (Ali)? Ali: Topological method implemented from |
-1.88 |
Solubility | 2.69 mg/ml ; 0.0131 mol/l |
Class? Solubility class: Log S scale |
Very soluble |
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by |
-2.7 |
Solubility | 0.413 mg/ml ; 0.00201 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 |
-6.68 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 |
0.56 |
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) |
1.68 |
* 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 |
---|---|---|
92% | With N-ethyl-N,N-diisopropylamine; bromo-tris(1-pyrrolidinyl)phosphonium hexafluorophosphate; In acetonitrile; at 20℃; for 15h; | 56C. Preparation of N'-(5-bromo-4-(4-chlorophenyl)pyridin-2-yl)-2-(6-(trifluoromethyl)pyridin-3-yl)acetohydrazide; To a suspension of 5-bromo-4-(4-chlorophenyl)-2-hydrazinylpyridine (37 mg, 0.12 mmol), <strong>[913839-73-3]2-(6-(trifluoromethyl)pyridin-3-yl)acetic acid</strong> (26 mg, 0.12 mmol) and bromotripyrrolidinophosphonium hexafluorophosphate (PyBop, 70 mg, 0.13 mmol) in CH3CN (1.0 mL) was added (i-Pr)2EtN (32 mg, 0.25 mmol) at 20° C. The reaction mixture was stirred at 20° C. under argon for 15 h, then concentrated in vacuo. The residue was dissolved in EtOAc (15 mL). The organic solution was successively washed with saturated aqueous NaHCO3 (5 mL) and saturated aqueous NaCl (5 mL), dried over MgSO4, filtered and concentrated in vacuo. The residue was purified using reverse phase preparative HPLC (Conditions: Phemomenex Luna 5mu C18 30.x.75 mm; Eluted with 0percent to 100percent B, 10 min gradient, 100percent B hold for 2 min, (A=90percent H2O, 10percent CH3CN, 0.1percent trifluoroacetic acid and B=10percent H2O, 90percent CH3CN, 0.1percent trifluoroacetic acid); Flow rate at 40 mL/min, UV detection at 220 nm), followed by basification with 1N aqueous NaOH to pH 12 and extraction with EtOAc to afford 54 mg (92percent) of the title compound as a white solid. LC/MS (method B): retention time=1.91 min, [M+H]+=487.0. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
99% | With hydrogenchloride; water; In 1,4-dioxane; at 130℃; for 0.5h;Microwave irradiation; | To a solution of (6-trifluoromethyl-pyridin-3-yl)-acetonitrile (217 mg, 1.17 mmol) in dioxane (0.5 mL) was added aqueous hydrochloric acid (6 M, 971 mul, 5.83 mmol). The reaction mixture was irradiated in the microwave for 30 min at 130° C. The resulting solution was concentrated affording the title compound (267 mg, 99percent) as a white solid. MS m/e: 206.0 [M+H]+. |
26% | With hydrogenchloride; water; In 1,4-dioxane; at 130℃; for 1.5h;Microwave irradiation; | [00386] Intermediate 27: 2-[6-(Trifluoromethyl)-3-pyridyl]acetic acid[00387] 2-[6-(Trifluoromethyl)-3-pyridyl]acetonitrile (600mg, 3.22mmol) was suspended in 1,4- dioxane (4mL) and aqueous hydrogen chloride (6 M, 1.1 mL, 6.44mmol). The solution was exposed to microwave irradiation at 130 °C for 90 minutes. The solvents were removed in vacuo. The residue was purified by reverse phase chromatography eluting with 5-30percent MeCN (0.1percent formic acid) in H20 (0.1percent formic acid) to yield 2-[6-(trifluoromethyl)-3-pyridyl]acetic acid as a colourlesssolid (1 70mg, 0.83mmol, 26percent yield).1H NMR (CDCI3, 400MHz) O/ppm: 8.69 (1 H, 5), 7.87 (1 H, dd, J = 7.9Hz, 1.6Hz), 7.70 (1 H, d, J =7.9Hz), 3.80 (2H, 5), 1.56 (1H, 5).MS Method 2: RT: 1 .22 mi m/z 205.9 [M+H] |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
64% | To a suspension of <strong>[913839-73-3](6-trifluoromethyl-pyridin-3-yl)-acetic acid</strong> (257 mg, 1.25 mmol), 3,4-dimethylaniline (167 mg, 1.38 mmol) and 1-hydroxybenzotriazole in dichloromethane (2 mL) was added under a nitrogen atmosphere 1-(3-dimethylaminopropyl)-3-ethylcarbodiimide hydrochloride (264 mg, 1.37 mmol) and N,N-diisopropyl ethyl amine (322 mul, 1.88 mmol). After stirring for 3 h at ambient temperature, the reaction mixture was concentrated and a solution of borane-tetrahydrofuran complex (1 M in THF, 5 mL, 5 mmol) was added and the reaction mixture was stirred for 18 h at 60° C. A further portion of the borane-tetrahydrofuran complex (1 M in THF, 5 mL, 5 mmol) was added and the reaction mixture was stirred for 4 h at 80° C. An aqueous solution of hydrochloric acid (1 M, 2 mL) was carefully added and stirring was continued for 15 min. at reflux. After cooling it was diluted with ethyl acetate (15 mL) and washed with aqueous Na2CO3 (saturated, 15 mL). The aqueous layer was extracted with EtOAc (15 mL) and the combined organic layers dried over sodium sulfate. Concentration and purification by chromatography (SiO2, heptane:ethyl acetate=95:5 to 60:40) afforded the title compound (218 mg, 64percent) as a light yellow oil. MS m/e: 295.2 [M+H]+. |
A161402 [358780-14-0]
1-(6-(Trifluoromethyl)pyridin-3-yl)ethanone
Similarity: 0.77
A331153 [131747-43-8]
2-Trifluoromethylnicotinic acid
Similarity: 0.77
A142397 [1005174-17-3]
(E)-3-(2-Propyl-6-(trifluoromethyl)pyridin-3-yl)acrylic acid
Similarity: 0.76
A202484 [1228631-54-6]
1-(6-(Trifluoromethyl)pyridin-3-yl)ethanol
Similarity: 0.75
A407742 [588702-68-5]
Methyl 2-(trifluoromethyl)isonicotinate
Similarity: 0.74
A331153 [131747-43-8]
2-Trifluoromethylnicotinic acid
Similarity: 0.77
A142397 [1005174-17-3]
(E)-3-(2-Propyl-6-(trifluoromethyl)pyridin-3-yl)acrylic acid
Similarity: 0.76
A117682 [38129-24-7]
2-(5-Fluoropyridin-3-yl)acetic acid
Similarity: 0.72
A159964 [588702-65-2]
3-(Trifluoromethyl)quinoline-4-carboxylic acid
Similarity: 0.71
A965571 [796090-23-8]
2-Chloro-6-(trifluoromethyl)isonicotinic acid
Similarity: 0.70
A161402 [358780-14-0]
1-(6-(Trifluoromethyl)pyridin-3-yl)ethanone
Similarity: 0.77
A331153 [131747-43-8]
2-Trifluoromethylnicotinic acid
Similarity: 0.77
A142397 [1005174-17-3]
(E)-3-(2-Propyl-6-(trifluoromethyl)pyridin-3-yl)acrylic acid
Similarity: 0.76
A202484 [1228631-54-6]
1-(6-(Trifluoromethyl)pyridin-3-yl)ethanol
Similarity: 0.75
A407742 [588702-68-5]
Methyl 2-(trifluoromethyl)isonicotinate
Similarity: 0.74
A161402 [358780-14-0]
1-(6-(Trifluoromethyl)pyridin-3-yl)ethanone
Similarity: 0.77
A331153 [131747-43-8]
2-Trifluoromethylnicotinic acid
Similarity: 0.77
A142397 [1005174-17-3]
(E)-3-(2-Propyl-6-(trifluoromethyl)pyridin-3-yl)acrylic acid
Similarity: 0.76
A202484 [1228631-54-6]
1-(6-(Trifluoromethyl)pyridin-3-yl)ethanol
Similarity: 0.75
A987541 [90610-06-3]
Methyl 2-(6-methylpyridin-3-yl)acetate
Similarity: 0.75