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[ CAS No. 945543-26-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 945543-26-0
Chemical Structure| 945543-26-0
Chemical Structure| 945543-26-0
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Product Details of [ 945543-26-0 ]

CAS No. :945543-26-0 MDL No. :MFCD12405696
Formula : C6H4BrCl2N Boiling Point : -
Linear Structure Formula :- InChI Key :BBQJTYGPSAEPTK-UHFFFAOYSA-N
M.W : 240.91 Pubchem ID :58951701
Synonyms :

Calculated chemistry of [ 945543-26-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 47.09
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) : -5.64 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.12
Log Po/w (XLOGP3) : 3.0
Log Po/w (WLOGP) : 3.13
Log Po/w (MLOGP) : 2.49
Log Po/w (SILICOS-IT) : 3.64
Consensus Log Po/w : 2.88

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.6
Solubility : 0.0603 mg/ml ; 0.00025 mol/l
Class : Soluble
Log S (Ali) : -2.93
Solubility : 0.28 mg/ml ; 0.00116 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.52
Solubility : 0.00728 mg/ml ; 0.0000302 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.92

Safety of [ 945543-26-0 ]

Signal Word:Danger Class:8
Precautionary Statements:P280-P305+P351+P338-P310 UN#:3261
Hazard Statements:H302-H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 945543-26-0 ]

* 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 [ 945543-26-0 ]

[ 945543-26-0 ] Synthesis Path-Downstream   1~9

  • 1
  • [ 945543-26-0 ]
  • [ 368-54-7 ]
  • [ 1256558-35-6 ]
YieldReaction ConditionsOperation in experiment
22% With triethylamine In ethanol at 20℃; 100 A mixture of 3-(bromomethyl)-2,4-dichloropyridine (2.9 g, 12.3 mmol), 2-sulfanyl-6- (trifluoromethyl)pyrimidin-4-ol (1.2 g, 6.1 mmol), and triethylamine (1.3 mL, 9.3 mmol) in absolute ethanol (25 mL) was stirred at room temperature overnight. The mixture was evaporated to dryness. The residue was dissolved in EtOAc (80 mL). The solution was extracted with water (3 x 50 mL) and 1 N NaOH (1 x 50 mL). The organic layer was recovered, dried over MgSO4, filtered, evaporated, and dried in vacuo. The crude product was purified by flash chromatography (0-5% MeOH/DCM), affording the title compound (475 mg, 22% yield); 1H NMR (400 MHz, DMSO-J6): δ 4.75 (s, 2H), 6.72 (s, IH), 7.69 (d, IH, J = 5.3 Hz), 8.36 (d, IH, J = 5.3 Hz); M+ 357.
  • 2
  • [ 132097-09-7 ]
  • [ 945543-26-0 ]
YieldReaction ConditionsOperation in experiment
99% With N-Bromosuccinimide;dibenzoyl peroxide; In tetrachloromethane; for 2h;Reflux;Product distribution / selectivity; To a solution 2,4-dichloro-3-methyrpyridine (2.0 g, 12.3 mmol) in anhydrous carbon tetrachloride (50 mL) was added recrystallized l-bromopyrrolidine-2,5-dione (2.25 g, 12.6 mmol) and benzoyl benzenecarboperoxoate (400 mg, 1.6 mmol). The mixture was stirred at reflux for 2 hours. After cooling to room temperature, the solid material was removed by filtration and washed with carbon tetrachloride (2 x 10 mL). The filtrate was recovered and evaporated. The solid product was dried in vacuo, affording 3-(bromomethyl)-2,4-dichloropyridine (2.9 g , 99% yield). The product was used without further purification.
  • 3
  • [ 945543-26-0 ]
  • [ 56-04-2 ]
  • [ 1256558-00-5 ]
YieldReaction ConditionsOperation in experiment
45% With triethylamine In ethanol at 20℃; 64 To a solution of 3-(bromomethyl)-2,4-dichloropyridine (1.41g, 5.86 mmol) in anhydrous ethanol (20 mL) was added 6-methyl-2-sulfanylpyrimidin-4-ol (0.58 g, 4.09 mmol) and triethylamine (0.65 g, 6.43 mmol). The reaction mixture was stirred at room temperature overnight. The solvent was evaporated, and water was added to precipitate the product. The white solid was filtered and washed with water and ether to provide 2-[(2,4-dichloropyridin-3-yl)methyl]sulfanyl}-6-methylpyrimidin-4-ol as a white solid (0.795 g, 45% yield); 1H NMR (400 MHz, DMSO-J6): δ 2.23 (s, 3H), 2.31 (s, 3H), 4.68 (s, 2H), 6.04 (bs, IH), 7.67 ( d, J= 5.3 Hz, IH), 8.35 (d, J= 5.3 Hz, IH); M+ 302.3.
  • 4
  • [ 945543-26-0 ]
  • [ 1429747-42-1 ]
  • 2-{1-[(2,4-dichloropyridin-3-yl)methyl]-1H-indazol-3-yl}-5-methoxy-N-(pyridin-4-yl)pyrimidin-4-amine [ No CAS ]
YieldReaction ConditionsOperation in experiment
76.1 g With sodium hydride In tetrahydrofuran at 20℃; Inert atmosphere; 2-1-1 Preparation of 2-{1 -[(2,4-dichloropyridin-3-yl)methyl]-1 /-/-indazol-3- yl}-5-methoxy-A/-(pyridin-4-yl)pyrimidin-4-amine 100 mg 2-(1H-indazol-3-yl)-5-methoxy-A/-(pyridin-4-yl)pyrimidin-4-amine (purity 90%, 0.283 mmol) and 22.6 mg 60 % sodium hydride (0.565 mmol, 2eq.) were dissolved in 2.3 ml_ tetrahydrofurane. 68.1 mg 3-(bromomethyl)-2,4- dichloropyridine (0.283 mmol, 1 eq.) were added and the reaction mixture was stirred overnight at rt under nitrogen atmosphere. Water was added and the solids were filtered off to give 143 mg of the crude product. Digestion with a mixture of methanol and dichloromethane gave 98 mg of crystalline material and 35 mg as a mother liquor. Purification of the crystalline material by preparative TLC gave 71 mg (0.15 mmol, 52%) of the target compound. Purification of the the mother liquor by preparative TLC furnished additional 5.1 mg (0.01 mmol, 3.8%) of the target compound.
  • 5
  • [ 262423-77-8 ]
  • [ 945543-26-0 ]
  • 6
  • 2,4-dichloropyridine-3-carbonyl chloride [ No CAS ]
  • [ 945543-26-0 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: sodium tetrahydroborate / water / 4 h / 0 - 60 °C 2.1: methanesulfonyl chloride; triethylamine / tetrahydrofuran 2.2: 1 h / 0 °C
  • 7
  • [ 945543-24-8 ]
  • [ 945543-26-0 ]
YieldReaction ConditionsOperation in experiment
89% Stage #1: (2,4-dichloropyridin-3-yl)methanol With methanesulfonyl chloride; triethylamine In tetrahydrofuran Stage #2: With lithium bromide In tetrahydrofuran at 0℃; for 1h;
  • 8
  • [ 945543-26-0 ]
  • 1-((3-(trifluoromethyl)phenyl)sulfonyl)indolin-6-ol [ No CAS ]
  • [ 76-05-1 ]
  • 6-((2,4-dichloropyridin-3-yl)methoxy)-1-((3-(trifluoromethyl)phenyl)sulfonyl)indoline trifluoroacetate [ No CAS ]
YieldReaction ConditionsOperation in experiment
56% Stage #1: 3-(bromomethyl)-2,4-dichloropyridine; 1-((3-(trifluoromethyl)phenyl)sulfonyl)indolin-6-ol With potassium carbonate In N,N-dimethyl-formamide at 20℃; Stage #2: trifluoroacetic acid In methanol; water; acetonitrile
YieldReaction ConditionsOperation in experiment
Stage #1: With methanesulfonyl chloride; triethylamine In tetrahydrofuran at 0℃; Stage #2: With lithium bromide In tetrahydrofuran for 1h; 67 General procedure: The title compound was prepared according to General Procedure E from (2-chioro-6- fiuorophenyljmethanoi. (500 mg, 3.1 1 mmoi). The extraction provided 615 mg (88%) of the title compound as a colorless oil whic was used without further purification;- 1H N R (400 MHz, CDCI3) δ = 7,31 - 7.20 (m, 2 H), 7 06 - 6.99 (m, 1 H), 4.64 (d, J - 1.8 Hz, 2 H). Genera Procedure E: Formation of benzyl bromide, To the solution of benzyl alcohol or pyridinemethanol (1 eq.) in THF (G: 0.2 mmol) at 0 °C were added ΕΝ. (1 .5 eq.) and MsC.I (1 .2 eq,). The reaction was stirred at the same temperature for 1-2b. The completion of the reaction was monitored by HPLC. Upon completion, LIBr (5 eq.) was added and the reaction was stirred for another hour. The completion of the reaction was monitored by HPLC. Upon completion, H20 was added and the reaction mixture was extracted with EtOAc, The combined organic layers were washed with saturated aqueous NaHCOa, brine and dried over .NazS04. Filtration and removal of the solvent provided the desired product, which was used without further purification.
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