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[ CAS No. 1359828-97-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1359828-97-9
Chemical Structure| 1359828-97-9
Chemical Structure| 1359828-97-9
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Product Details of [ 1359828-97-9 ]

CAS No. :1359828-97-9 MDL No. :MFCD21365105
Formula : C7H5BrF3NO Boiling Point : -
Linear Structure Formula :- InChI Key :ZKIRNZJSGHLPOH-UHFFFAOYSA-N
M.W : 256.02 Pubchem ID :71607294
Synonyms :

Calculated chemistry of [ 1359828-97-9 ]      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 : 43.07
TPSA : 33.12 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) : -6.74 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.94
Log Po/w (XLOGP3) : 1.58
Log Po/w (WLOGP) : 3.36
Log Po/w (MLOGP) : 1.71
Log Po/w (SILICOS-IT) : 2.9
Consensus Log Po/w : 2.3

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.63
Solubility : 0.597 mg/ml ; 0.00233 mol/l
Class : Soluble
Log S (Ali) : -1.89
Solubility : 3.33 mg/ml ; 0.013 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.6
Solubility : 0.0648 mg/ml ; 0.000253 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.81

Safety of [ 1359828-97-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1359828-97-9 ]

* 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 [ 1359828-97-9 ]

[ 1359828-97-9 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 1359828-97-9 ]
  • [ 18162-48-6 ]
  • [ 2273863-91-3 ]
YieldReaction ConditionsOperation in experiment
With 1H-imidazole In N,N-dimethyl-formamide at 20℃; for 2h; Step 1 : 5-Bromo-4-(((tert-butyldimethylsilyl)oxy)methyl)-2-(trifluoromethyl)pyridine To a solution of (5-bromo-2-(trifluoromethyl)pyridin-4-yl)methanol (1.0 g, 3.9 mmol) in DMF (7.8 mL) were added imidazole (0.585 g, 8.59 mmol) and TBDMSCl (0.648 g, 4.30 mmol). The mixture was stirred at RT for 2 h. The reaction mixture was diluted with NaHCC (sat.), and extracted with EtOAc. The combined organic layers were washed with brine, dried over MgSO^ filtered and concentrated in vacuo to afford a residue, which was purified by column chromatography on silica gel (EtOAc in hexanes: 0-50% gradient) to give the title compound. MS (EI) m/z 370 [M+H]+.
With N-ethyl-N,N-diisopropylamine In dichloromethane; N,N-dimethyl-formamide at 0 - 20℃; for 20h; 10.1 Step 1: Synthesis of 5-bromo-4-(((tert-butyldimethylsilyl)oxy)methyl)-2-(trifluoromethyl)pyridine (I-44) (5-Bromo-2-(trifluoromethyl)pyridin-4-yl)methanol (600.0 mg, 2.344 mmol) was dissolved in a mixture of 6 DCM/106 DMF (v/v 4:1, 12 mL) with stirring, and the solution thus obtained was cooled to 0° C. 9 DIEA (0.573 ml, 3.28 mmol) and 107 tert-butyldimethylsilyl chloride (495 mg, 3.28 mmol) were added, and the mixture was stirred at RT for 20 h. The reaction mixture was then concentrated in vacuo and partitioned between EtOAc (30 mL) and water (30 mL). The organic layer was washed with water (20 mL) and brine (20 mL), dried over sodium sulfate, filtered, and concentrated. The residue was purified by chromatography (Isco CombiFlash system, using 40 g 108 RediSep silica gel gold column, 2-20% MeOH/DCM as eluent) to afford compound 109 I-44. MS (ESI) [M+H]+: m/z 370.
  • 2
  • [ 1359828-97-9 ]
  • [ 2328101-63-7 ]
  • [ 2328100-34-9 ]
YieldReaction ConditionsOperation in experiment
With potassium phosphate; C39H56FeNO3P2PdS In tetrahydrofuran at 50℃; for 1.5h; Inert atmosphere; 126.8 Step 8: 3-(3-fluoro-4-(4-(hydroxymethyl)-6-(trifluoromethyl)pyridin-3-yl)phenyl)-N-(4-fluorophenyl)oxetane-3-carboxamide To a vial were added 657 3-(3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)-N-(4-fluorophenyl)oxetane-3-carboxamide (29.5 mg, 0.0710 mmol), 105 (5-bromo-2-(trifluoromethyl)pyridin-4-yl)methanol (35 mg, 0.14 mmol), DTBPF-Pd G3 (8.8 mg, 10 μmol), 45 THF (700 μl) and 135 K3PO4 (1 M, 200 μl, 0.200 mmol). The mixture was evacuated and back filled with nitrogen for 4 times and heated at 50° C. for 1.5 h. The mixture was filtered through Celite, diluted with water and EtOAc, and was transferred to a separatory funnel. The organic layer was washed with water, brine, dried over Na2SO4, filtered and concentrated in vacuo to afford a residue, which was purified by column chromatography on silica gel to afford the 659 title compound. 1H NMR (600 MHz, DMSO-d6) δ 10.08 (s, 1H), 9.97 (s, 1H), 8.63 (s, 1H), 8.05 (s, 1H), 7.65 (dd, 1H), 7.61-7.51 (m, 2H), 7.43 (d, 1H), 7.26-7.04 (m, 2H), 5.68 (t, 1H), 5.24 (d, 2H), 4.95 (d, 2H), 4.46 (d, 2H). MS (EI) m/z 465 [M+H]+.
  • 3
  • (5-bromo-2-(trifluoromethyl)pyridin-4-yl)methanol [ No CAS ]
  • [ 944904-60-3 ]
YieldReaction ConditionsOperation in experiment
90% With Dess-Martin periodane In dichloromethane at 20℃; 4 An aliquot of (5-bromo-2-(trifluoromethyl)pyridin-4-yl)methanol (E 36-1) was dissolved in dry DCM (~0.2 M), then to this solution 1.5 eq. of Dess-Martin periodinane was added and the reaction mixture is allowed to stirring for 1 h, monitored via TLC. Upon completion quenched with saturated NH4Cl solution, then extracted with DCM and washed with water and brine. The organic layers were collected and combined, washed with brine, dried over anhydrous Na2SO4, and concentrated in vacuo. Purification was performed on silica gel normal phase column chromatography with increasing amounts of ethyl acetate in hexanes to afford the desired aldehyde E 36-2 (yield ~90%).
90% With Dess-Martin periodane In dichloromethane at 20℃; Inert atmosphere;
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