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[ CAS No. 22536-67-0 ] {[proInfo.proName]}

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Chemical Structure| 22536-67-0
Chemical Structure| 22536-67-0
Structure of 22536-67-0 * Storage: {[proInfo.prStorage]}

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Product Details of [ 22536-67-0 ]

CAS No. :22536-67-0 MDL No. :MFCD00673131
Formula : C4H2Cl2N2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :CEJAHXLRNZJPQH-UHFFFAOYSA-N
M.W : 148.98 Pubchem ID :590641
Synonyms :

Calculated chemistry of [ 22536-67-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 32.05
TPSA : 25.78 ?2

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) : -5.94 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.71
Log Po/w (XLOGP3) : 1.79
Log Po/w (WLOGP) : 1.78
Log Po/w (MLOGP) : 0.81
Log Po/w (SILICOS-IT) : 2.34
Consensus Log Po/w : 1.69

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.45
Solubility : 0.533 mg/ml ; 0.00358 mol/l
Class : Soluble
Log S (Ali) : -1.95
Solubility : 1.67 mg/ml ; 0.0112 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.87
Solubility : 0.203 mg/ml ; 0.00136 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.42

Safety of [ 22536-67-0 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P301+P312-P302+P352-P304+P340-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 22536-67-0 ]

* 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 [ 22536-67-0 ]

[ 22536-67-0 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 22536-67-0 ]
  • [ 75-16-1 ]
  • [ 54198-89-9 ]
YieldReaction ConditionsOperation in experiment
With [1,1'-bis(diphenylphosphino)ferrocene]nickel(II) chloride; In tetrahydrofuran;Inert atmosphere; Reflux; To a solution of 2,5-dichloropyrimidine (5 mmol) and Ni(dppf)Cl2 (0.25 mmol) in ether (30 mL) was added MeMgBr (6 mmol, 1M in THF) dropwise under nitrogen atmosphere and the resulting mixture was refluxed overnight. After cooling to rt, water (20 mL) was added and the mixture was extracted with ether (3 x 35 mL). The combined organic layers were washed with brine and dried over anhydrous Na2S04. After filtration and concentration, the crude product was purified by column chromatography to give the title compound.
  • 2
  • [ 22536-67-0 ]
  • [ 489446-42-6 ]
  • tert-butyl-4-(5-chloropyrimidin-2-yl)benzylcarbamate [ No CAS ]
YieldReaction ConditionsOperation in experiment
376 mg With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; sodium carbonate; In 1,4-dioxane; at 80℃; for 6h;Inert atmosphere; Step A. tert-butyl-4-(5-Chloropyrimidin-2-yl)benzylcarbamate To a 10 mL microwave vial were added 2,5-dichloropyrimidine (285 mg, 1.8 mmol), Pd(dppf)Cl2.DCM (45 mg, 0.05 mmol), <strong>[489446-42-6](4-(((tert-butoxycarbonyl)amino)methyl)phenyl)boronic acid</strong> (419 mg, 1.67 mmol), Na2CO3 (2 mL, 2M) and 1,4-dioxane (7 mL). The vial was flushed with N2 then capped and placed in a heating block and heated at 80 Celsius. After 6 h, the resulting mixture cooled to RT and transferred to a round-bottomed flask and concentrated to dryness. The residue was purified using FCC to provide 376 mg of the title compound. MS (ESI): mass calcd. for C16H18ClN3O2, 319.11; m/z found 320.1 [M+H]+.
  • 3
  • [ 22536-67-0 ]
  • [ 67984-81-0 ]
  • 2,3-bis[(5-chloro-2-pyrimidinyl)oxy]benzonitrile [ No CAS ]
YieldReaction ConditionsOperation in experiment
640 mg With potassium carbonate; In N,N-dimethyl-formamide; at 100℃; for 8h;Inert atmosphere; 2,3-Dihydroxybenzonitrile (270 mg, 2 mmol) and 2,5-dichloropyrimidine (655 mg, 4.4 mmol) were combined in N,N-dimethylformamide (6 mL) under a nitrogen atmosphere. Powdered potassium carbonate (1.2 g, 8.8 mmol) was added, and the resulting mixture was heated at 100 °C for 8 h. The reaction mixture was cooled and diluted with water and ethyl acetate. The aqueous layer was separated and extracted with ethyl acetate (3chi). The combined organic layers were washed with brine, dried (MgS04), filtered and concentrated under reduced pressure. The residue was purified by medium pressure liquid chromatography on silica gel, eluted with 0 to 15percent ethyl acetate in hexanes, to yield the title product, a compound of the present invention, as a solid (640 mg). H NMR (400 MHz, CDC13) delta 7.42-7.49 (m, 1H), 7.57 (dd, J=8.31, 1.47 Hz, 1H), 7.65 (dd, J=7.83, 1.96 Hz, 1H), 8.42 (m, 4H).
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