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[ CAS No. 367-27-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Chemical Structure| 367-27-1
Chemical Structure| 367-27-1
Structure of 367-27-1 * Storage: {[proInfo.prStorage]}

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Product Details of [ 367-27-1 ]

CAS No. :367-27-1 MDL No. :MFCD00009715
Formula : C6H4F2O Boiling Point : No data available
Linear Structure Formula :- InChI Key :NVWVWEWVLBKPSM-UHFFFAOYSA-N
M.W : 130.09 Pubchem ID :123051
Synonyms :

Calculated chemistry of [ 367-27-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 28.38
TPSA : 20.23 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.63 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.62
Log Po/w (XLOGP3) : 2.06
Log Po/w (WLOGP) : 2.51
Log Po/w (MLOGP) : 2.34
Log Po/w (SILICOS-IT) : 2.23
Consensus Log Po/w : 2.15

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.44
Solubility : 0.475 mg/ml ; 0.00365 mol/l
Class : Soluble
Log S (Ali) : -2.11
Solubility : 1.0 mg/ml ; 0.0077 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.34
Solubility : 0.591 mg/ml ; 0.00454 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.1

Safety of [ 367-27-1 ]

Signal Word:Danger Class:8,4.1
Precautionary Statements:P264-P270-P271-P280-P304+P340-P305+P351+P338-P310-P330-P331-P363-P370+P378-P403-P501 UN#:2921
Hazard Statements:H228-H302+H312+H332-H314 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 367-27-1 ]

* 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 [ 367-27-1 ]

[ 367-27-1 ] Synthesis Path-Downstream   1~10

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  • [ 2267-99-4 ]
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  • [ 13195-50-1 ]
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  • [ 190966-72-4 ]
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  • [ 890315-75-0 ]
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  • [ 564483-19-8 ]
  • [ 890316-65-1 ]
YieldReaction ConditionsOperation in experiment
With citric acid;tris-(dibenzylideneacetone)dipalladium(0); palladium diacetate; In ethyl acetate; toluene; Example 557 0.018 mL of 2,4-difluorophenol was added to 1 mL of toluene suspension containing 10 mg of 60percent sodium hydride at room temperature, and the resulting mixture was heated to reflux under nitrogen atmosphere for 15 minutes. After the reaction mixture was cooled to room temperature, 0.5 mL of toluene solution containing 4.7 mg of 2-(di-tert-butylphosphino)-2',4',6'-triisopropylbiphenyl, 1.7 mg of palladium acetate and 70 mg of tert-butyl 2-(benzamido)-4-bromobenzoate was added and the resulting mixture was heated to reflux under nitrogen atmosphere for 4 hours. After the reaction mixture was cooled to room temperature, 4.5 mg of 60percent sodium hydride, 4.7 mg of 2-(di-tert-butylphosphino)-2',4',6'-triisopropylbiphenyl and 1.7 mg of palladium acetate were added and the resulting mixture was heated to reflux under nitrogen atmosphere for 2 hours. After the reaction mixture was cooled to room temperature, 0.018 mL of 2,4-difluorophenol, 7.4 mg of 60percent sodium hydride, 4.7 mg of 2-(di-tert-butylphosphino)-2',4',6'-triisopropylbiphenyl and 1.7 mg of palladium acetate were added and the resulting mixture was heated to reflux under nitrogen atmosphere for 2 hours. After the reaction mixture was cooled to room temperature, 1.6 mg of tri-tert-butylphosphine tetrafluoroborate and 5.1 mg of tris(dibenzylideneacetone)dipalladium(0) were added, and the resulting mixture was heated to reflux under nitrogen atmosphere for 1 hour and 30 minutes. 10percent citric acid aqueous solution and ethyl acetate were added after the reaction mixture was cooled to room temperature. The organic layer was separated and dried over anhydrous magnesium sulfate after washed with a saturated sodium chloride aqueous solution, and the solvent was evaporated under reduced pressure. The obtained residue was purified with silica gel column chromatography [Flash Tube 2008 manufactured by Trikonex Company, eluent; hexane: ethyl acetate = 4:1] to obtain tert-butyl 2-(benzamido)-4-(2,4-difluorophenoxy)benzoate.
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  • [ 57641-66-4 ]
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  • [ 1249176-47-3 ]
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  • [ 84851-56-9 ]
  • methyl 4-(1-(2,4-difluorophenoxy)ethyl)benzoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
33% Methyl 4-(l-(2,4-dtfluorophenoxy)ethyl)benzoate. To the solution of 4-(l- hydroxyethyl)benzoate (300 mg.1.67 mmol) in tetrahydrofuran (80 mL) was added triphenylphosphine (570 mg, 2.2 mmol) and 2,4-difluorophenol (159 mg,1.67 mmol) , the mixture was stirred for 30 minutes at room temperature, then diisopropylazodicarboxylate (568.3 mg, 2.2 mmol) was added dropwise to the solution at 0 C. The mixture was stirred at room temperature for 12 hours. Then the mixture was concentrated and the residue was purified by column chromatography (silica gel, Petroleum ether / ethyl acetate = 20: 1) to give methyl 4-(l-(2,4-difhiorophenoxy)ethyl)benzoate (151 mg, 33%) as oil. 1H-NMR (300 MHz, CD3OD) delta 8.03 (d, J = 8.1 Hz, 2H,), 7.460 (d, J = 8.1 Hz, 2H), 6.86-6.72 (m, 3H), 5.29 (q, 1H), 3.91(s, 3H), 1.67 (d, J = 6.3 Hz, 2H).
33% To the solution of 4-(1-hydroxyethyl)benzoate (300 mg. 1.67 mmol) in tetrahydrofuran (80 mL) was added triphenylphosphine (570 mg, 2.2 mmol) and 2,4-difluorophenol (159 mg, 1.67 mmol), the mixture was stirred for 30 minutes at room temperature, then diisopropylazodicarboxylate (568.3 mg, 2.2 mmol) was added dropwise to the solution at 0 C. The mixture was stirred at room temperature for 12 hours. Then the mixture was concentrated and the residue was purified by column chromatography (silica gel, Petroleum ether/ethyl acetate=20:1) to give methyl 4-(1-(2,4-difluorophenoxy)ethyl)benzoate (151 mg, 33%) as oil. 1H-NMR (300 MHz, CD3OD) delta 8.03 (d, J=8.1 Hz, 2H), 7.460 (d, J=8.1 Hz, 2H), 6.86-6.72 (m, 3H), 5.29 (q, 1H), 3.91 (s, 3H), 1.67 (d, J=6.3 Hz, 2H).
  • 8
  • [ 1520-70-3 ]
  • [ 367-27-1 ]
  • 5-(2,6-dichloropyrimidin-4-yl)-1,3-dimethylpyridin-2-one [ No CAS ]
  • N-[4-(2,4-difluorophenoxy)-6-(1,5-dimethyl-6-oxopyridin-3-yl)pyrimidin-2-yl]ethanesulfonamide [ No CAS ]
  • N-[2-(2,4-difluorophenoxy)-6-(1,5-dimethyl-6-oxopyridin-3-yl)pyrimidin-4-yl]ethanesulfonamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
8% A mixture of 2,4-difluorophenol (25 mg, 0.19 mmol) and 5-(2,6-dichloropyrimidin-4-yl)- 1 ,3-dimethylpy- ridin-2-one (50 mg, 0.19 mmol) in DMF (0.5 mE) and THF (0.5 mE) was treated with K2C03 (304 mg, 0.23 mmol). The mixture was stirred at rt for 3 h. The resulting suspension was diluted with water and extracted with EtOAc (10 mEx3). The combined organic layers were washed with iN NaOH (aq) (5 mE), water (15 mE), brine, dried over Mg504, and concentrated in vacuo. The crude solid was purified by silica gel column chromatography using a gradient of EtOAc (0 to 50percent) in DCM to afford an unseparated mixture of regioisomeric title compounds (66 mg, 96percent combined) as a white solid. ECMS (M+H)=364 for both regioisomers.11315] A solution of <strong>[1520-70-3]ethanesulfonamide</strong> (80 mg, 0.73 mmol) in DMF (2 mE) was treated with NaH (27 mg, 0.68 mmol, 60percent by weight). Afier 15 mm, the mixture was treated with a DMF (1 mE) solution of title compounds obtainedfrom Step 2. The reaction mixture was stirred at 500 C. for 14 h. The resulting suspension was diluted with water and extracted with EtOAc (10 mEx3). The combined organic layers were washed with brine, dried over Na2504, and concentrated in vacuo. Preparative HPEC isolated both regioisomers as Examples 346 and 347. The title compound (6 mg, 8percent) was obtained as a white solid. ?H NMR (400 MHz, DMSO-d5) oe ppm 1.08 (t, J=7.1 Hz, 3H) 2.07 (s, 3H) 3.11 (q, J=7.1 Hz, 2H) 3.54 (s, 3H) 6.81 (s, 1H) 7.17 (m, 1H) 7.47 (s, 2H) 7.79 (s, 1H) 8.37 (s, 1H) 11.37 (bs, 1H). ECMS (M+H7 =437.
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  • [ 1613479-58-5 ]
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