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[ CAS No. 49844-90-8 ] {[proInfo.proName]}

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Chemical Structure| 49844-90-8
Chemical Structure| 49844-90-8
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Product Citations

Product Citations

Norman, Jacob Patrick ; DOI:

Abstract: Pd-catalyzed cross-couplings rank among the most powerful methods for constructing substituted biaryls, polyaryls, and heteroarenes. Frequently, di- or polyhalogenated (hetero)arenes are employed as starting materials in cross-couplings to access products with increased structural complexity via multiple cross-coupling or substitution steps. N-heteroarenes bearing multiple reactive handles—such as halides, are of particular interest as starting materials since their crosscoupled products can be medicinally relevant. Non-symmetrical dihalogenated N-heteroarenes typically exhibit a site-selectivity bias for C—X bonds which are adjacent to at least one heteroatom in Pd-catalyzed cross-couplings. However, some Pd catalysts—particularly those with hindered ligands, promote atypical selectivity at distal C—X bonds of 2,X-dichloropyridines and related heterocycles during the selectivity-determining oxidative addition step. This dissertation explores the mechanistic origins of these ligand trends and emphasizes the critical importance of Pd’s ligation state—either mono (PdL) or bis (PdL2), in controlling the site of oxidative addition. Ligation state is also relevant when selecting for the products of mono- vs difunctionalization in cross-couplings of dihalogenated substrates, since bisligated 14 e- Pd dissociates quickly from the monofunctionalized intermediate after an initial cross-coupling cycle, whereas monoligated 12 e- Pd is slow to dissociate and may "ring-walk" to the remaining reactive site(s). Additionally, this dissertation explores alternative methods to access minor regioisomers in cross-couplings of dichloro-azines. One approach involves ligand-free conditions where atypical site-selectivity at dichloropyridines and dichloropyrimidines arises from a change in Pd’s speciation from mono- to multinuclearity. Another approach employs a thiolation/Liebeskind-Srogl arylation sequence to achieve site-selectivity which is orthogonal to that of Suzuki-Miyaura couplings.

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Product Details of [ 49844-90-8 ]

CAS No. :49844-90-8 MDL No. :MFCD00006083
Formula : C5H5ClN2S Boiling Point : No data available
Linear Structure Formula :- InChI Key :DFOHHQRGDOQMKG-UHFFFAOYSA-N
M.W : 160.62 Pubchem ID :97113
Synonyms :

Calculated chemistry of [ 49844-90-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.2
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 38.76
TPSA : 51.08 ?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) : -5.85 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.88
Log Po/w (XLOGP3) : 2.01
Log Po/w (WLOGP) : 1.85
Log Po/w (MLOGP) : 0.81
Log Po/w (SILICOS-IT) : 2.12
Consensus Log Po/w : 1.73

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.53
Solubility : 0.475 mg/ml ; 0.00295 mol/l
Class : Soluble
Log S (Ali) : -2.71
Solubility : 0.313 mg/ml ; 0.00195 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.75
Solubility : 0.282 mg/ml ; 0.00176 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.73

Safety of [ 49844-90-8 ]

Signal Word:Danger Class:8
Precautionary Statements:P280-P305+P351+P338-P310 UN#:1760
Hazard Statements:H314 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 49844-90-8 ]

* 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 [ 49844-90-8 ]

[ 49844-90-8 ] Synthesis Path-Downstream   1~8

  • 1
  • [ 49844-90-8 ]
  • [ 960-16-7 ]
  • [ 56734-10-2 ]
  • 2
  • [ 49844-90-8 ]
  • phenylmagnesium bromide [ No CAS ]
  • [ 56734-10-2 ]
  • 3
  • [ 49844-90-8 ]
  • [ 100-58-3 ]
  • [ 56734-10-2 ]
YieldReaction ConditionsOperation in experiment
53% EXAMPLE 24 A solution of phenylmagnesium bromide (1M in THF, 4.2 mL, 4.2 mmol) is added to a solution of 4-chloro-2-methylthio-pyrimidine (296 mg, 1.84 mmol) and Fe(acac)3 (32 mg, 0.09 mmol) in THF (10 mL) at -30 C. After stirring for 50 min at that temperature, the reaction is quenched with brine, the aqueous layer is extracted with Et2O, the combined organic phases are dried over Na2SO4 and evaporated, and the residue is purified by flash chromatography (hexane/ethyl acetate, 10:1). After eluding a first fraction containing biphenyl (90 mg), one obtains 2-methylthio-4-phenyl-pyrimidine as a pale yellow solid (197 mg, 53%). 1H NMR (300 MHz, CD2Cl2) delta8.53 (d, 1H), 8.09-8.13 (m, 2H), 7.53-7.48 (m, 3H), 7.39 (d, 2H), 2.63 (s, 3H); 13C NMR (75 MHz, CD2Cl2) delta173.0, 164.0, 158.0, 136.7, 131.1, 131.0, 129.2, 127.5, 127.4, 112.2, 14.3.
  • 4
  • [ 49844-90-8 ]
  • [ 109179-31-9 ]
  • [ 1319196-85-4 ]
YieldReaction ConditionsOperation in experiment
With sodium hydride; 1,3-dimethylimidazolim iodide; In tetrahydrofuran; for 0.5h;Reflux; To a mixture of 4-chloro-2-(methylthio)pyrimidine (0.36 mL, 3.11 mmol), 2- bromo-3-methylbenzaldehyde (0.744 g, 3.74 mmol), and l,3-dimethyl-l//-imidazol-3- ium iodide (0.697 g, 3.11 mmol) in THF (3 mL) was added NaH (0.149 g, 3.74 mmol) and the resulting mixture was refluxed for 30 min. Product was observed and the reaction went to completion. The mixture was brought to RT and poured into ice-water, extracted with DCM and purified using hexanes to afford a light yellow solid as (2-bromo-3- methylphenyl)(2-(methylthio)pyrimidin-4-yl)methanone.
  • 5
  • [ 49844-90-8 ]
  • [ 271-73-8 ]
  • [ 1415509-39-5 ]
  • 6
  • [ 49844-90-8 ]
  • [ 85290-78-4 ]
  • [ 1307803-04-8 ]
YieldReaction ConditionsOperation in experiment
83% With potassium carbonate; In acetonitrile; at 80℃; for 8h; To a solution of ethyl 3-methyl-iif-pyrazole-4-carboxylate 2 (5.0 g, 32.4 mmol) in anhydrous acetonitrile (60 mL) were added potassium carbonate (8.96 g, 64.9 mmol) and 4-chloro-2-(methylthio)pyrirnidine 11 (5.47g, 34.1 mmol) at room temperature (rt). The resulting suspension was heated at 80 C for 8 hours with monitoring a reaction with LC-MS or thin layer chromatography (TLC). It was diluted with ethyl acetate and washed with brine. The collected organic layer was dried over anhydrous sodium sulfate and then concentrated in vacou. The resulting residue was recrystallized with methanol to give 7.88 g (83 %) of ethyl 3-methyl-l- (2-(memyltMo)pyrimidin-4-yl)-2fl-pyrazole-4-carboxylate 12; MS (ESI) m/z 279 [M+H]+ The resulting pyrazole-4-carboxylate 12 (7.44g, 26.7 mmol) was dissolved in 30 mL of DCM and then cooled to 0 C. To this was added 3-chloroperbenzoic acid (mCPBA, 13.2g, 58.8 mmol) at the same temperature. The reaction was warmed to room temperature, stirred for 2 hours and then quenched by addition of saturated NaHC
  • 7
  • [ 49844-90-8 ]
  • [ 85290-78-4 ]
  • [ 1307803-05-9 ]
  • 8
  • [ 49844-90-8 ]
  • [ 496863-48-0 ]
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