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[ CAS No. 363-51-9 ] {[proInfo.proName]}

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Chemical Structure| 363-51-9
Chemical Structure| 363-51-9
Structure of 363-51-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 363-51-9 ]

CAS No. :363-51-9 MDL No. :MFCD00040309
Formula : C6H5ClFN Boiling Point : -
Linear Structure Formula :- InChI Key :ZJLAWMDJTMMTQB-UHFFFAOYSA-N
M.W : 145.56 Pubchem ID :2734205
Synonyms :

Calculated chemistry of [ 363-51-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 35.81
TPSA : 26.02 ?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) : -5.56 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.68
Log Po/w (XLOGP3) : 2.29
Log Po/w (WLOGP) : 2.49
Log Po/w (MLOGP) : 2.51
Log Po/w (SILICOS-IT) : 2.21
Consensus Log Po/w : 2.24

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.68
Solubility : 0.305 mg/ml ; 0.0021 mol/l
Class : Soluble
Log S (Ali) : -2.47
Solubility : 0.489 mg/ml ; 0.00336 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.91
Solubility : 0.179 mg/ml ; 0.00123 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.39

Safety of [ 363-51-9 ]

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 [ 363-51-9 ]

* 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 [ 363-51-9 ]

[ 363-51-9 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 363-51-9 ]
  • [ 13321-74-9 ]
  • [ 1432270-44-4 ]
YieldReaction ConditionsOperation in experiment
46% With palladium diacetate; sodium t-butanolate; tri tert-butylphosphoniumtetrafluoroborate; In toluene; at 160℃; for 3h;Inert atmosphere; Microwave irradiation; General procedure: NaOt-Bu (0.240 g, 2.5 mmol), Pd(OAc)2 (0.006 g, 0.025 mmol) and [HPt-Bu3][BF4] (0.010 g, 0.035 mmol) were suspended in toluene (3 ml) in a 5 ml microwave vial. The appropriate 2-chloroaniline (0.50 mmol) and aryl bromide (0.50 mmol) were then added and the vial sealed. The reaction was then heated in the microwave reactor at 160 C for 3 h, allowed to cool, and then quenched by addition of aqueous HCl (2 M, 3 ml). The organic phase was extracted with CH2Cl2 (2×20 ml), dried (MgSO4), then filtered and the solvent removed under reduced pressure. The crude product mixture was then subjected to column chromatography (SiO2).
  • 2
  • [ 363-51-9 ]
  • [ 2972-52-3 ]
  • 2,4-dichloro-N-(2-chloro-6-fluorophenyl)pyrimidine-5-carboxamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
75% In tetrahydrofuran; at 20℃; for 15h;Inert atmosphere; To a solution of PE1-028-B2 acid chloride (6.36 g, 0.030 mol) obtained in the previous step in THF (40 mL) under inert conditions, 2-chloro-6-fluoroaniline (4.38 g, 0.03 mol) was addedportion wise and the reaction mixture was stirred at r.t. for 15 h. The resulting precipitate was filtered, washed with DCM (15 mL) and the solid obtained was sonicated in HC1 (1M, 100 mL), filtered and washed with water (20 mL), DCM (20 mL) sequentially and dried under high vacuum to obtain the title compound 7c (5.529 g) as a white solid. The first filtrate (i.e., THF and DCM) was concentrated, slurried with DCM (15 mL) and filtered to get a solid. The solidwas again sonicated with HC1 (1M, 30 mL), filtered and washed with water (20 mL), DCM (15 mL) sequentially and dried under high vacuum to obtain another crop of pure product 7c (1.702 g) also as a white solid. The combined yield of 7c (7.23 1 g, 75%), mp 207-211 C. ‘H NMR (400 MHz, DMSO-d6): ? 10.71 (s, 1H), 9.03 (s, 1H), 7.48-7.36 (m, 3H); ‘9F NMR (376 MHz, DMSOd 6): -115.25, -115.28 (m); LC-MS (ESI+) m/z 319.96 (M+H) HRMS (ESI+) m/z calculated forC,,H6C13FN3O (M+H) 319.9555, found 319.9562.
  • 3
  • [ 397308-78-0 ]
  • [ 363-51-9 ]
  • N-(2-chloro-6-fluoro-phenyl)-4-hydroxy-2-methylsulfanyl-pyrimidine-5-carboxamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
52.8% A stirred solution of 9 <strong>[397308-78-0]4-hydroxy-2-methylsulfanyl-pyrimidine-5-carboxylic acid</strong> (5.70 g, 30.65 mmol, 1.0 eq) and 237 2-chloro-6-fluoro-aniline (4.50 g, 30.65 mmol, 1.0 eq) in 24 toluene (200 mL) was purged with nitrogen gas for 15 min. To the above solution 91 PCl3 (30 mL) was added. The reaction was heated at 100 C. for 72 h. Progress of reaction was monitored by LCMS. After completion of reaction, solvent was removed under reduced pressure, residue was diluted with a mixture of 238 diethyl ether: 30 MeOH (10:1) (100 mL) stirred for 15 min then filtered off. Solid was suspended in MeOH (20 mL), stirred for 5 min, filtered off and washed with MeOH (10 mL), and then dried under vacuum to obtain of 239 N-(2-chloro-6-fluoro-phenyl)-4-hydroxy-2-methylsulfanyl-pyrimidine-5-carboxamide (5.0 g, 52.8%). (0370) LCMS: 314 [M+1]+
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