Purity | Size | Price | VIP Price | USA Stock *0-1 Day | Global Stock *5-7 Days | Quantity | |||||
{[ item.p_purity ]} | {[ item.pr_size ]} |
{[ getRatePrice(item.pr_usd, 1,1) ]} {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]} |
{[ getRatePrice(item.pr_usd, 1,1) ]} | Inquiry {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]} {[ getRatePrice(item.pr_usd,1,item.mem_rate) ]} | {[ item.pr_usastock ]} | Inquiry - | {[ item.pr_chinastock ]} | Inquiry - |
* Storage: {[proInfo.prStorage]}
CAS No. : | 260973-10-2 | MDL No. : | MFCD08063211 |
Formula : | C10H5BrF3N | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | ZLLWNTMVQORUCR-UHFFFAOYSA-N |
M.W : | 276.05 | Pubchem ID : | 21277369 |
Synonyms : |
|
Num. heavy atoms : | 15 |
Num. arom. heavy atoms : | 10 |
Fraction Csp3 : | 0.1 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 54.45 |
TPSA : | 12.89 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.72 cm/s |
Log Po/w (iLOGP) : | 2.33 |
Log Po/w (XLOGP3) : | 3.19 |
Log Po/w (WLOGP) : | 5.17 |
Log Po/w (MLOGP) : | 3.53 |
Log Po/w (SILICOS-IT) : | 4.07 |
Consensus Log Po/w : | 3.66 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.99 |
Solubility : | 0.0283 mg/ml ; 0.000103 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.13 |
Solubility : | 0.204 mg/ml ; 0.000738 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -5.44 |
Solubility : | 0.00101 mg/ml ; 0.00000365 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 1.63 |
Signal Word: | Warning | Class: | |
Precautionary Statements: | P261-P280-P301+P312-P302+P352-P305+P351+P338 | UN#: | |
Hazard Statements: | H302-H315-H319-H335 | Packing Group: | |
GHS Pictogram: |
* 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 sodium carbonate;tetrakis(triphenylphosphine) palladium(0); In ethanol; water; toluene; for 1.0h;Heating / reflux;Product distribution / selectivity; | Step 1: 3-[8-(Trifluoromethyl)quinolin-4-yl]benzaldehyde was prepared from <strong>[260973-10-2]4-bromo-8-(trifluoromethyl)quinoline</strong> and 3-formylphenylboronic acid following the procedure of Example 1 Step 3 as a white solid; MS (ES) m/z 301.9; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
40% | With sodium t-butanolate;palladium diacetate; 2,2'-bis-(diphenylphosphino)-1,1'-binaphthyl; In toluene; for 14h;Heating; Reflux; Inert atmosphere; | Step 1: tert-Butyl 8-(8-(trifluoromethyl)quinolin-4-yl)-2,8-diazaspiro[4.5]decane-2-carboxylate A mixture of <strong>[336191-17-4]ter<strong>[336191-17-4]t-butyl 2,8-diazaspiro[4.5]decane-2-carboxylate</strong></strong> (2.5 mmol, 1.0 eq.) and 4-bromo-8-(trifluoromethyl)quinoline (2.5 mmol, 1.0 eq.) and tBuONa (7.5 mmol, 3.0 eq.) in toluene (12 ml) was degassed with argon for 10 min. BINAP (0.15 mmol, 0.06 eq.) and Pd(OAc)2 (0.05 mmol, 0.02 eq.) were added and the reaction mixture obtained was heated under reflux for 14 h. The reaction mixture was filtered over Celite and the filtrate was concentrated in vacuo in order to obtain the crude product, which was purified by column chromatography (silica gel, 22-25% ethyl acetate in hexane), in order to obtain the desired product. Yield: 40% |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
89% | With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; triethylamine; In methanol; at 20.0℃; | Into a 50-mL pressure tank reactor (60 atm) purged and maintained with an inert atmosphere of CO, was placed <strong>[260973-10-2]4-bromo-8-(trifluoromethyl)quinoline</strong> (1 g, 3.62 mmol, 1.00 equiv), PdidppQCEOECh (445 mg, 0.54 mmol, 0.15 equiv), TEA (1.1 g, 10.89 mmol, 3.00 equiv), methanol (15 mL). The resulting solution was stirred overnight at room temperature. The resulting mixture was concentrated under vacuum. The residue was applied onto a silica gel column with ethyl acetate/petroleum ether (0-30%, 40 min). This resulted in 820 mg (89%) of methyl 8-(trifluoromethyl)quinoline-4-carboxylate as a white solid. MS (ES, m/z) [M+H]+: 256. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
81% | With phosphorus tribromide; In N,N-dimethyl-formamide; at 20℃; for 1.0h; | Into a 250-mL round-bottom flask, was placed <strong>[23779-96-6]8-(trifluoromethyl)quinolin-4-ol</strong> (2 g, 9.38 mmol, 1.00 equiv), N,N-dimethylformamide (30 mL), PBr3 (2.8 g, 10.34 mmol, 1.10 equiv). The resulting solution was stirred for 1 h at room temperature. The reaction was then quenched by the addition of water (200 mL). The pH value of the solution was adjusted to 8 with saturated aqueous potassium hydroxide. The solids were collected by filtration. This resulted in 2.1 g (81%) of 4-bromo-8- (trifluoromethyl)quinoline as an off-white solid. MS (ES, m/z) [M+H]+: 276. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
61% | With tetrakis(triphenylphosphine) palladium(0); cesium fluoride; In 1,4-dioxane; at 100.0℃; for 6.0h; | Compound 17 (30 mg, 0.085 mmol),<strong>[260973-10-2]4-bromo-8-trifluoromethylquinoline</strong> (23 mg, 0.085 mmol),Pd[PPh3]4 (10mg, 0.0085mmol)And CsF (38 mg, 0.255 mmol) was heated to 100 C in dioxane (2 mL) for 6 hours.Concentrated and added water (100 mL), EtOAc (EtOAc)The organic phase was separated and dried over anhydrous Na 2 SO 4Filter and concentrate, and the residue was purified by silica gel column chromatography.Elution with ethyl acetate/petroleum ether (2:3) gave the desired compound I-37 (22 mg, 61%). |
[ 1070879-32-1 ]
4-Bromo-6-(trifluoromethyl)quinoline
Similarity: 0.97
[ 1239460-75-3 ]
5-Bromo-8-(trifluoromethyl)quinoline
Similarity: 0.92
[ 35853-45-3 ]
2,8-bis(trifluoromethyl)-4-bromoquinoline
Similarity: 0.91
[ 176722-64-8 ]
6-Bromo-2-trifluoromethylquinoline
Similarity: 0.79
[ 1070879-32-1 ]
4-Bromo-6-(trifluoromethyl)quinoline
Similarity: 0.97
[ 1239460-75-3 ]
5-Bromo-8-(trifluoromethyl)quinoline
Similarity: 0.92
[ 35853-45-3 ]
2,8-bis(trifluoromethyl)-4-bromoquinoline
Similarity: 0.91
[ 1070879-32-1 ]
4-Bromo-6-(trifluoromethyl)quinoline
Similarity: 0.97
[ 1239460-75-3 ]
5-Bromo-8-(trifluoromethyl)quinoline
Similarity: 0.92
[ 35853-45-3 ]
2,8-bis(trifluoromethyl)-4-bromoquinoline
Similarity: 0.91
[ 176722-64-8 ]
6-Bromo-2-trifluoromethylquinoline
Similarity: 0.79
[ 324-32-3 ]
2-Methyl-7-(trifluoromethyl)quinoline
Similarity: 0.76
[ 1070879-32-1 ]
4-Bromo-6-(trifluoromethyl)quinoline
Similarity: 0.97
[ 1239460-75-3 ]
5-Bromo-8-(trifluoromethyl)quinoline
Similarity: 0.92
[ 35853-45-3 ]
2,8-bis(trifluoromethyl)-4-bromoquinoline
Similarity: 0.91