Structure of 176969-34-9
*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. : | 176969-34-9 |
Formula : | C6H6F2N2O2 |
M.W : | 176.12 |
SMILES Code : | O=C(C1=CN(C)N=C1C(F)F)O |
MDL No. : | MFCD11865267 |
InChI Key : | RLOHOBNEYHBZID-UHFFFAOYSA-N |
Pubchem ID : | 18983008 |
GHS Pictogram: |
![]() |
Signal Word: | Warning |
Hazard Statements: | H302-H315-H319-H332-H335 |
Precautionary Statements: | P261-P280-P305+P351+P338 |
Num. heavy atoms | 12 |
Num. arom. heavy atoms | 5 |
Fraction Csp3 | 0.33 |
Num. rotatable bonds | 2 |
Num. H-bond acceptors | 5.0 |
Num. H-bond donors | 1.0 |
Molar Refractivity | 35.52 |
TPSA ? Topological Polar Surface Area: Calculated from |
55.12 Ų |
Log Po/w (iLOGP)? iLOGP: in-house physics-based method implemented from |
0.99 |
Log Po/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by |
0.41 |
Log Po/w (WLOGP)? WLOGP: Atomistic method implemented from |
1.57 |
Log Po/w (MLOGP)? MLOGP: Topological method implemented from |
0.6 |
Log Po/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by |
0.63 |
Consensus Log Po/w? Consensus Log Po/w: Average of all five predictions |
0.84 |
Log S (ESOL):? ESOL: Topological method implemented from |
-1.37 |
Solubility | 7.57 mg/ml ; 0.043 mol/l |
Class? Solubility class: Log S scale |
Very soluble |
Log S (Ali)? Ali: Topological method implemented from |
-1.13 |
Solubility | 12.9 mg/ml ; 0.0734 mol/l |
Class? Solubility class: Log S scale |
Very soluble |
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by |
-0.78 |
Solubility | 29.6 mg/ml ; 0.168 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 |
-7.08 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 |
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) |
1.63 |
* 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 |
---|---|---|
50% | To a solution of 1,1,2,2-tetrafluoroethyldimethylamine (3.2 g, 22 mmol) in diethyl ether (10 ml) and dioxane (10 ml) was added dropwise, under a nitrogen atmosphere, at a temperature of from 0 to 5° C., a solution of BF3-etherate (49percent BF3, 5.6 ml, 44 mmol). After the addition had ended, the reaction mixture was stirred for 5 min. Subsequently, pyridine (1.7 g, 22 mmol) and a solution of <strong>[1001-26-9]ethyl 3-ethoxyacrylate</strong> (2.9 g, 20 mmol) in dioxane (2 ml) were added dropwise successively to the reaction mixture at a temperature of from 0 to 5° C. After stirring at room temperature for 6 hours, the reaction mixture was added at a temperature of from 0 to 5° C. to a mixture of sodium hydroxide (4.4 g, 110 mmol) and methylhydrazine (1.4 g, 30 mmol) in water (75 ml) and then stirred at room temperature for 1 h. Subsequently, the reaction mixture was heated to 60° C. and stirred at this temperature for 0.5 h. The reaction mixture was freed of volatile constituents. The resulting residue was taken up in water (50 ml), washed with ethyl acetate and then brought to a pH of 2 with conc. hydrochloric acid. The precipitated solid was isolated by filtration, washed with water and dried under reduced pressure at a temperature of 50° C. Isomerically pure 3-difluoromethyl-1-methylpyrazole-4-carboxylic acid was obtained in a yield of 50percent. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
To a solution of 1,1,2,2-tetrafluoroethyldimethylamine (30 g, 207 mmol) in diethyl ether (90 ml) and dioxane (90 ml) was added dropwise, under a nitrogen atmosphere, at a temperature of from 0 to 5° C., a solution of BF3-etherate (49percent BF3, 59.6 ml, 420 mmol). After the addition had ended, the reaction mixture was stirred for 5 min. Subsequently, pyridine (15.9 g, 201 mmol) and methyl 3-methoxyacrylate (22.3 g, 186 mmol) were successively added dropwise to the reaction mixture at a temperature of from 0 to 5° C. After stirring for 6 hours, a greasy solid formed, from which the supernatant solution was decanted off and discarded. The solid was then added at a temperature of from 0 to 5° C. to a mixture of sodium hydroxide (41.4 g, 1.035 mol) and methylhydrazine (38.6 g of a 35percent aqueous solution, 288 mmol) in water (665 ml) and then stirred at room temperature for 1 h. Subsequently, the reaction mixture was heated to 60° C. and stirred at this temperature for 0.5 h. The reaction mixture was freed of volatile constituents. The resulting residue was taken up in water (50 ml), washed with ethyl acetate and then brought to a pH of 2 with conc. hydrochloric acid. The solid precipitated at a temperature of 0° C. was isolated by filtration, washed with a little ice-cold water and dried under reduced pressure at a temperature of 40° C. 3-Difluoro-methyl-1-methylpyrazole-4-carboxylic acid was obtained as a mixture with 5-difluoro-methyl-1-methylpyrazole-4-carboxylic acid with a ratio of 85:15 in an amount of 10.1 g. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
80.4% | With dmap; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In dichloromethane; at 20℃; for 6h; | General procedure: Intermediate d (10 mmol), EDCI (10 mmol), DMAP (0.1 mmol), and aromatic acid (10 mmol)were dissolved in DCM (CH2Cl2, 30 mL). The mixture was stirred at room temperature for 6 h.The target compounds 1-10 were purified via column chromatography. Similarly, the intermediateb, e, f, and target compounds 11-20 were synthesized by using the same methods. The spectrogram oftarget compounds 1-20 are presented as Supporting Information. |
A112969 [113100-53-1]
1-Methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
Similarity: 0.97
A197104 [141573-95-7]
Ethyl 3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboxylate
Similarity: 0.92
A238366 [61859-96-9]
Methyl 3-(trifluoromethyl)-1H-pyrazole-4-carboxylate
Similarity: 0.86
A108874 [155377-19-8]
Ethyl 3-(trifluoromethyl)pyrazole-4-carboxylate
Similarity: 0.84
A170478 [1202993-11-0]
5-Chloro-3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboxylic acid
Similarity: 0.82
A112969 [113100-53-1]
1-Methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
Similarity: 0.97
A140054 [78703-53-4]
1,3-Dimethyl-1H-pyrazole-4-carboxylic acid
Similarity: 0.83
A170478 [1202993-11-0]
5-Chloro-3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboxylic acid
Similarity: 0.82
A763073 [40704-11-8]
3-Methyl-1H-pyrazole-4-carboxylic acid
Similarity: 0.76
A239339 [5952-92-1]
1-Methyl-1H-pyrazole-4-carboxylic acid
Similarity: 0.72
A197104 [141573-95-7]
Ethyl 3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboxylate
Similarity: 0.92
A170478 [1202993-11-0]
5-Chloro-3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboxylic acid
Similarity: 0.82
A124308 [660845-30-7]
5-Chloro-3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carbaldehyde
Similarity: 0.70
A292176 [1204298-65-6]
5-(Difluoromethyl)-1-methyl-1H-pyrazole-4-carboxylic acid
Similarity: 0.62
A171677 [1089212-38-3]
4-Bromo-3-(difluoromethyl)-1-methyl-1H-pyrazole
Similarity: 0.57
A112969 [113100-53-1]
1-Methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
Similarity: 0.97
A197104 [141573-95-7]
Ethyl 3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboxylate
Similarity: 0.92
A238366 [61859-96-9]
Methyl 3-(trifluoromethyl)-1H-pyrazole-4-carboxylate
Similarity: 0.86
A108874 [155377-19-8]
Ethyl 3-(trifluoromethyl)pyrazole-4-carboxylate
Similarity: 0.84
A140054 [78703-53-4]
1,3-Dimethyl-1H-pyrazole-4-carboxylic acid
Similarity: 0.83