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[ CAS No. 871826-12-9 ] {[proInfo.proName]}

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Chemical Structure| 871826-12-9
Chemical Structure| 871826-12-9
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Quality Control of [ 871826-12-9 ]

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Product Details of [ 871826-12-9 ]

CAS No. :871826-12-9 MDL No. :MFCD05863878
Formula : C7H8ClF3N2 Boiling Point : -
Linear Structure Formula :- InChI Key :HVXHWBMLTSDYGK-UHFFFAOYSA-N
M.W : 212.60 Pubchem ID :17749874
Synonyms :

Calculated chemistry of [ 871826-12-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.29
Num. rotatable bonds : 2
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 43.88
TPSA : 38.91 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.58 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.43
Log Po/w (WLOGP) : 3.36
Log Po/w (MLOGP) : 1.29
Log Po/w (SILICOS-IT) : 1.96
Consensus Log Po/w : 1.61

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.27
Solubility : 1.15 mg/ml ; 0.00539 mol/l
Class : Soluble
Log S (Ali) : -1.85
Solubility : 2.99 mg/ml ; 0.0141 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.95
Solubility : 0.236 mg/ml ; 0.00111 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.78

Safety of [ 871826-12-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 871826-12-9 ]

* 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.

  • Downstream synthetic route of [ 871826-12-9 ]

[ 871826-12-9 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 1029634-31-8 ]
  • [ 871826-12-9 ]
  • [ 119-67-5 ]
  • [ 1198116-89-0 ]
  • 2
  • [ 871826-12-9 ]
  • [ 1448039-26-6 ]
  • [ 1448040-74-1 ]
YieldReaction ConditionsOperation in experiment
With triethylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; In N,N-dimethyl-formamide; at 20℃; for 2h; General procedure: The carboxylic acid 8 is dissolved in DMF and 2 eq. of the corresponding amine component, 1.5 eq. of HATU and 3 eq. of triethylamine are added. The reaction mixture is stirred at rt until TLC and/or LCMS indicate complete consumption of the starting material (2 h), then water is added. The formed precipitate is filtered off, washed with water and dried in a vacuum drying cabinet at 40C. If appropriate, the product is purified by preparative HPLC.
  • 3
  • [ 32315-10-9 ]
  • [ 871826-12-9 ]
  • 5-amino-4,6-dichloro-3,3-dimethyl-1-indanone [ No CAS ]
  • 1-(4,6-dichloro-3,3-dimethyl-1-oxo-2,3-dihydro-1H-inden-5-yl)-3-[5-(trifluoromethyl)-2-pyridinyl]methyl}urea [ No CAS ]
YieldReaction ConditionsOperation in experiment
100 mg To a tetrahydrofuran (4 mL) solution of the compound (200 mg) produced in Example 33, triphosgene (267 mg) and diisopropylethylamine (156 muL) were added, and the resulting mixture was stirred at room temperature for 20 hours, and then concentrated under reduced pressure. To the resulting residue, tetrahydrofuran (3 mL) was added, and then, <strong>[871826-12-9]1-[5-(trifluoromethyl)-2-pyridinyl]methanamine hydrochloride</strong> (583 mg) () (173 mg) and diisopropylethylamine (176 muL) were added, followed by stirring at room temperature for 20 hours. The reaction mixture was diluted with a saturated aqueous sodium hydrogen carbonate solution, and extraction was performed with ethyl acetate. The organic layer was washed with a saturated aqueous sodium chloride solution, and dried over anhydrous magnesium sulfate, and then concentrated under reduced pressure. The resulting residue was purified by silica gel column chromatography (hexane:ethyl acetate = 40:60), whereby the title compound having the following physical property values was obtained (100 mg). TLC: Rf 0.29 (hexane:ethyl acetate = 1:1); 1H-NMR (DMSO-d6): delta 1.53, 2.71, 4.50, 7.25, 7.60, 7.67, 8.26, 8.67, 8.91.
  • 4
  • [ 871826-12-9 ]
  • 2-fluoro-4-nitro-N<SUP>1</SUP>-((5-(trifluoromethyl)pyridin-2-yl)methyl)benzene-1,3-diamine [ No CAS ]
  • 5
  • [ 871826-12-9 ]
  • [ 164341-39-3 ]
  • 6
  • [ 871826-12-9 ]
  • ethyl (2-amino-3-fluoro-4-(((5-(trifluoromethyl)pyridin-2-yl)methyl)amino)phenyl)carbamate [ No CAS ]
  • 7
  • [ 871826-12-9 ]
  • C13H12F4N4 [ No CAS ]
  • 8
  • [ 871826-12-9 ]
  • cyclopropyl (2-amino-3-fluoro-4-(((5-(trifluoromethyl)pyridin-2-yl)methyl)amino)phenyl)carbamate [ No CAS ]
  • 9
  • [ 871826-12-9 ]
  • 1-(ethoxycarbonyl)-4-oxocyclohexanecarboxylic acid [ No CAS ]
  • ethyl 4-oxo-1-(((5-(trifluoromethyl)pyridin-2-yl)methyl)carbamoyl)cyclohexanecarboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
0.45 g With N-ethyl-N,N-diisopropylamine; HATU; In N,N-dimethyl-formamide; at 20℃; To a mixture of Example 234A (0.37 g, 1.727 mmol), (5-(trifluoromethyl)pyridin-2- yl)methanamine, hydrochloric acid (0.459 g, 2.159 mmol), and N-ethyl-N-isopropylpropan-2- amine (1.056 mL, 6.05 mmol) in N,N-dimethylformamide (7.5 mL), 2-(3H-[l ,2,3]triazolo[4,5- Z?]pyridin-3-yl)- l ,l ,3,3-tetramethylisouronium hexafluorophosphate(V) (0.985 g, 2.59 mmol) was added, and the mixture was stirred at ambient temperature overnight. Water was added, and the aqueous phase was extracted with dichloromethane. The organic layer was dried over magnesium sulfate and filtered. The filtrate was concentrated, and the residue was purified on silica gel (5-100% ethyl acetate in heptane) to give 0.45 g of the title compound. JH NMR (400 MHz, DMSO- ) delta ppm 8.83 (d, J = 2.3 Hz, 1H), 8.64 (t, J = 5.9 Hz, 1H), 8.13 (ddd, J = 21.1 , 8.4, 2.4 Hz, 1H), 7.39 (dd, J = 19.7, 8.3 Hz, 1H), 4.45 (d, J = 5.8 Hz, 2H), 4.20 - 4.03 (m, 2H), 2.38 - 2.21 (m, 8H), 1.15 (td, J = 7.1, 1.8 Hz, 3H); MS (ESI+) m/z 373.4 (M+H)+.
  • 10
  • [ 211693-73-1 ]
  • [ 871826-12-9 ]
  • 2-fluoro-4-nitro-N<SUP>1</SUP>-((5-(trifluoromethyl)pyridin-2-yl)methyl)benzene-1,3-diamine [ No CAS ]
YieldReaction ConditionsOperation in experiment
75% 2- (0257) (Aminomethyl)-5-(trifluoromethyl)pyridine hydrochloride (0.180 g, 0.804 mmol) was neutralized with 1 M NaOH (0.84 mL). The resulting aqueous solution was extracted with CH2CI2 (3 x). The combined organic layers were dried (Na2S04), and concentrated in vacuo to give a yellowish oil that was dissolved in dry DMSO (1.6 mL) and treated with 2,3-difluoro-6-nitroaniline 4a (0.144 g, 0.804 mmol) followed by Et3N (0.12 mL, 0.885 mmol) and L (8 mg, 0.03 mmol, 0.04 equiv). The reaction mixture was heated to 120 C for 30 h, cooled to room temperature, diluted with water (15 mL) and extracted with CH2CI2 (3 x 10 mL). The combined organic layers were washed with brine (2 x 10 mL), dried (Na2S04), filtered and concentrated under reduced pressure. The residue was purified by chromatography on S1O2 (acetone/hexanes, 1:8 to 1:5 to 1:4, containing Et3N(0.2%)) to give 5i (0.20 g, 75 %) as a yellow solid: Mp 138.2-138.5 C; IR (ATR) 3484, 3370, 1629, 1607, 1551, 1482, 1325, 1282, 1251, 1126, 1077, 1018, 755 cm 1; NMR (400 MHz, CDCL) d 8.88 (s, 1 H), 7.95-7.87 (m, 2 H), 7.44 (d, 1 H, 7 = 8.4 Hz), 6.10-6.05 (m, 3 H), 5.72 (br s, 1H), 4.66 (d, 2 H, 7 = 5.6 Hz); 13C NMR (100 MHz, CDCL) d 160.4, 146.5 (q, 7 = 4.0 Hz), 140.7 (d, 7 = 9.0 Hz), 138.1 (d, 7 = 227.0 Hz), 135.3 (d, 7 = 13.0 Hz), 134.2 (q, 7 = 3.5 Hz), 126.0 (q, 7 = 33.0 Hz), 125.6 (d, 7 = 3.0 Hz), 123.7 (d, 7 = 3.0 Hz), 123.5 (q, 7 = 271.0 Hz), 121.3, 100.9 (d, 7 = 3.0 Hz), 47.8; 19F NMR (376 MHz , CDCL) d -62.3 (s, 3 F), -160.5 (s, 1 F); HRMS (HESI) m/z calcd for CI HION402F4 [M+H]+ 330.0813, found 330.0811.
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; ;