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[ CAS No. 260973-10-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 260973-10-2
Chemical Structure| 260973-10-2
Chemical Structure| 260973-10-2
Structure of 260973-10-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 260973-10-2 ]

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 :

Calculated chemistry of [ 260973-10-2 ]

Physicochemical Properties

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

Pharmacokinetics

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

Lipophilicity

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

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

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

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.63

Safety of [ 260973-10-2 ]

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:

Application In Synthesis of [ 260973-10-2 ]

* 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.

  • Downstream synthetic route of [ 260973-10-2 ]

[ 260973-10-2 ] Synthesis Path-Downstream   1~8

  • 1
  • [ 260973-10-2 ]
  • [ 87199-16-4 ]
  • [ 1037432-23-7 ]
YieldReaction ConditionsOperation 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;
  • 2
  • [ 260973-10-2 ]
  • [ 336191-17-4 ]
  • [ 1246507-97-0 ]
YieldReaction ConditionsOperation 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%
  • 3
  • [ 260973-10-2 ]
  • methyl 8-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-4-carboxylate [ No CAS ]
  • 4
  • [ 260973-10-2 ]
  • 8-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-4-carboxylic acid [ No CAS ]
  • 5
  • [ 260973-10-2 ]
  • (3-amino-6-(methylsulfonyl)-4,5,6,7-tetrahydropyrazolo[3,4-c]pyridin-2-yl)(8-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-yl)methanone [ No CAS ]
  • (3-amino-6-(methylsulfonyl)-4,5,6,7-tetrahydropyrazolo[3,4-c]pyridin-1-yl)(8-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-yl)methanone [ No CAS ]
  • 6
  • [ 67-56-1 ]
  • [ 260973-10-2 ]
  • [ 201230-82-2 ]
  • methyl 8-(trifluoromethyl)quinoline-4-carboxylate [ No CAS ]
YieldReaction ConditionsOperation 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.
  • 7
  • [ 23779-96-6 ]
  • [ 260973-10-2 ]
YieldReaction ConditionsOperation 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.
  • 8
  • [ 260973-10-2 ]
  • N-(4-fluorophenyl)-2-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)acetamide [ No CAS ]
  • N‐(4‐fluorophenyl)‐2‐{4‐[8‐(trifluoromethyl)quinolin‐4‐yl]phenyl}acetamide [ No CAS ]
YieldReaction ConditionsOperation 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%).
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