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[ CAS No. 881402-22-8 ] {[proInfo.proName]}

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Chemical Structure| 881402-22-8
Chemical Structure| 881402-22-8
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Product Details of [ 881402-22-8 ]

CAS No. :881402-22-8 MDL No. :MFCD09027234
Formula : C7H5BF4O3 Boiling Point : -
Linear Structure Formula :- InChI Key :NGTLLTDDJHXHQE-UHFFFAOYSA-N
M.W : 223.92 Pubchem ID :44717610
Synonyms :

Calculated chemistry of [ 881402-22-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 3
Num. H-bond acceptors : 7.0
Num. H-bond donors : 2.0
Molar Refractivity : 42.91
TPSA : 49.69 ?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) : -6.17 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.11
Log Po/w (WLOGP) : 2.08
Log Po/w (MLOGP) : 0.92
Log Po/w (SILICOS-IT) : 0.34
Consensus Log Po/w : 1.09

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.66
Solubility : 0.495 mg/ml ; 0.00221 mol/l
Class : Soluble
Log S (Ali) : -2.78
Solubility : 0.368 mg/ml ; 0.00164 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.2
Solubility : 1.41 mg/ml ; 0.00628 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.38

Safety of [ 881402-22-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 881402-22-8 ]

* 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 [ 881402-22-8 ]

[ 881402-22-8 ] Synthesis Path-Downstream   1~11

  • 1
  • C9H9BF4O3 [ No CAS ]
  • [ 881402-22-8 ]
YieldReaction ConditionsOperation in experiment
With sodium hydroxide; water; In diethyl ether; Boron trifluoride etherate (0.453 ml, 3.89 mmol) and trimethyl borate (0.867 ml, 7.77 mmol) were stirred in anhydrous tetrahydrofuran (THF, 10 ml) for 10 minutes to form dimethoxyfluoroborane in situ.To a solution of the 4-fluoro(trifluoromethoxy)benzene (2.0 g, 11.1 mmol) in dry THF (30 ml) at -780C, was added ethylenediaminetetraacetic acid (EDTA, 1.36 g, 11.7 mmol) followed by a 1.4 M solution of sec-butyllithium in cyclohexane (8.33 ml, 11.7 mmol) and the reaction stirred for 2 hours under nitrogen. To this reaction mixture at - 780C, was then added dropwise the preformed dimethoxyfluoroborane mixture. The reaction was stirred at -780C for 30 minutes, warmed to room temperature for 30 minutes, and then quenched with water (10 ml). The volume of the reaction mixture was reduced in vacuo, then the residue dissolved in diethyl ether (10 ml) and washed with an aqueous solution of 10percent NaOH (50 ml). The aqueous layer was acidified and extracted with ethyl acetate (3 x 40 ml). The combined ethyl acetate extracts were dried over MgSO4 and concentrated in vacuo to afford the title compound as a single regioisomer (1.51 g).LCMS Rt = 1.38 minMS m/z 223 [M]-
  • 2
  • [ 881402-22-8 ]
  • [ 1176954-98-5 ]
  • [ 1176064-06-4 ]
YieldReaction ConditionsOperation in experiment
With sodium carbonate;bis-triphenylphosphine-palladium(II) chloride; In 1,4-dioxane; water; at 160℃; for 0.166667h;Microwave irradiation; l-[(6-Chloro-3-pyridinyl)methyl]-2-hydroxy-3-iodo-4-oxo-4H-pyrido[l,2- alphajpyrimidinium inner salt (i.e. the product of Step C) (206 mg, 0.5 mmol), 2-fluoro-5- (trifluoromethoxy)benzeneboronic acid (224 mg, 1 mmol) and bis(triphenylphosphino)- palladium dichloride (35 mg, 0.005 mmol) were dissolved in dioxane (2 mL). Aqueous sodium carbonate solution (2 N, 1 mL) was added, and the reaction mixture was heated in a microwave reactor for 10 min at 160 0C. The cooled reaction mixture was poured directly onto a silica gel column and eluted successively with hexanes, 30percent ethyl acetate in hexanes, 50percent ethyl acetate in hexanes, and finally ethyl acetate to yield the title compound (compound number 58), a compound of this invention, as a solid (20 mg). 1H NMR (CDCl3) 5 9.53 (d, IH), 8.49 (s, IH), 8.11 (dd, IH), 7.69 (d, IH), 7.50 (d, IH), 7.41 (m, 2H), 7.34 (d, IH), 7.16 (d, 2H), 7.58 (br s, 2H).
With sodium carbonate;bis-triphenylphosphine-palladium(II) chloride; In 1,4-dioxane; water; at 160℃; for 0.166667h;Microwave irradiation; Step D: Preparation of l-[(6-chloro-3-pyridinyl)methyl]-3-[2-fluoro-5-(trifluoromethoxy)phenyl]-2-hydroxy-4-oxo-4H-pyrido[l,2-alpha]pyrimidinium inner saltl-[(6-Chloro-3-pyridinyl)methyl]-2-hydroxy-3-iodo-4-oxo-4H-pyrido[l,2- alpha]pyrimidinium inner salt (i.e. the product of Step C) (206 mg, 0.5 mmol), 2-fluoro-5- (trifluoromethoxy)benzeneboronic acid (224 mg, 1 mmol) and dichlorobis(triphenyl- phosphine)palladium(II) (35 mg, 0.005 mmol) were dissolved in dioxane (2 mL). Aqueous sodium carbonate solution (2 N, 1 mL) was added, and the reaction mixture was heated in a microwave reactor for 10 min at 160 0C. The cooled reaction mixture was poured directly onto a silica gel column and eluted successively with hexanes, 30percent ethyl acetate in hexanes, 50percent ethyl acetate in hexanes, and finally ethyl acetate to yield the title compound as a solid (20 mg).1H NMR (CDCl3) delta 9.53 (d, IH), 8.49 (s, IH), 8.11 (dd, IH), 7.69 (d, IH), 7.50 (d, IH), 7.41 (m, 2H), 7.34 (d, IH), 7.16 (d, 2H), 7.58 (br s, 2H).
  • 3
  • [ 881402-22-8 ]
  • 2,4-dichloro-5-(prop-1-en-2-yl)pyridine [ No CAS ]
  • 4-chloro-2-[2-fluoro-5-(trifluoromethoxy)phenyl]-5-isopropenylpyridine [ No CAS ]
YieldReaction ConditionsOperation in experiment
250 mg With bis-triphenylphosphine-palladium(II) chloride; sodium carbonate; In 1,2-dimethoxyethane; water; at 100℃; for 3.0h;Inert atmosphere; A 100 mL screw cap bottle was charged with 2,4-dichloro-5-isopropenyl-pyridine (800 mg, 4.26 mmol [4-fluoro-3-(trifluoromethoxy)phenyl]boronic acid (606 mg, 3.1 mmol) and sodium carbonate (1.3 g, 12.8 mmol) in a mixture of DME (5 mL) and water (2.5 mL) and degassed with nitrogen for 15 min. Then Pd(PPh3)2.Cl2 (147 mg, 0.21 mmol) and again degassed with nitrogen for another 10 min. The resulting mixture was heated at 100 C for 3h. The reaction was monitored by LCMS. Then the reaction mixture was passed through a celite bed, diluted with water (25 mL) and extracted with EtOAc (2x50 mL). The combined organic layer was dried over anhydrous sodium sulfate and concentrated under reduced pressure to obtain the product, which was purified by chromatography to obtain 4-chloro-2-[2-fluoro-5- (trifluoromethoxy)phenyl]-5-isopropenyl-pyridine (250 mg) as an oil.
  • 4
  • [ 881402-22-8 ]
  • C13H13ClO3 [ No CAS ]
  • C20H16F4O4 [ No CAS ]
  • 5
  • [ 881402-22-8 ]
  • C14H15BrO3 [ No CAS ]
  • methyl 2-((R)-6-(2-fluoro-5-(trifluoromethoxy)phenyl)chroman-2-yl)cyclopropanecarboxylate [ No CAS ]
  • 6
  • [ 881402-22-8 ]
  • C21H20F4O5 [ No CAS ]
  • 7
  • [ 881402-22-8 ]
  • 2-fluoro-5-(trifluoromethoxy)phenol [ No CAS ]
YieldReaction ConditionsOperation in experiment
With dihydrogen peroxide; In ethanol; at 0 - 5℃; for 3.0h; To a stirred soln. of(2-fluoro-5-(trifiuoro- methoxy)phenvi)boronic acid (1340 g, 60 mmoi) in anhyd. EtOH (20 mL) was added dropise 30percent H202 (10.2 inL, 90 minol) at 0-5 °C, and the reaction mixture was stirred for 3 h. The reaction was quenched with a satd, soin. of Na2S2O3, and concentrated in vueno. The resulting residue was dissolved in DCM (30 mL), and the soin. was washed with brine (10 mLx2). Theorganic layer was concentrated in vacu.o to give the title compound.
  • 8
  • [ 881402-22-8 ]
  • 1-fluoro-2-methoxy-4-(trifluoromethoxy)benzene [ No CAS ]
  • 9
  • [ 881402-22-8 ]
  • 1-bromo-2-fluoro-3-methoxy-5-(trifluoromethoxy)benzene [ No CAS ]
  • 10
  • [ 881402-22-8 ]
  • (R)-methyl 3-(6-bromochroman-2-yl)propanoate [ No CAS ]
  • C20H18F4O4 [ No CAS ]
  • 11
  • [ 881402-22-8 ]
  • (S)-methyl 3-(6-bromochroman-2-yl)propanoate [ No CAS ]
  • C20H18F4O4 [ No CAS ]
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