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[ CAS No. 261723-32-4 ] {[proInfo.proName]}

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Chemical Structure| 261723-32-4
Chemical Structure| 261723-32-4
Structure of 261723-32-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 261723-32-4 ]

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Product Details of [ 261723-32-4 ]

CAS No. :261723-32-4 MDL No. :MFCD09842441
Formula : C7H6BrFO Boiling Point : No data available
Linear Structure Formula :- InChI Key :LIZLYZVAYZQVPG-UHFFFAOYSA-N
M.W : 205.02 Pubchem ID :26985646
Synonyms :

Calculated chemistry of [ 261723-32-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 40.23
TPSA : 20.23 ?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) : -6.25 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.02
Log Po/w (XLOGP3) : 1.83
Log Po/w (WLOGP) : 2.35
Log Po/w (MLOGP) : 2.72
Log Po/w (SILICOS-IT) : 2.77
Consensus Log Po/w : 2.34

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.64
Solubility : 0.467 mg/ml ; 0.00228 mol/l
Class : Soluble
Log S (Ali) : -1.88
Solubility : 2.73 mg/ml ; 0.0133 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.36
Solubility : 0.0887 mg/ml ; 0.000433 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.38

Safety of [ 261723-32-4 ]

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

Application In Synthesis of [ 261723-32-4 ]

* 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 [ 261723-32-4 ]

[ 261723-32-4 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 161957-56-8 ]
  • [ 261723-32-4 ]
YieldReaction ConditionsOperation in experiment
97% With borane-THF; In tetrahydrofuran; for 5h;Cooling with ice; Dissolve <strong>[161957-56-8]3-bromo-2-fluorobenzoic acid</strong> (25g) in tetrahydrofuran (50mL),Slowly add borane tetrahydrofuran solution (1mol/L, 17mL) under ice bath,After reacting for about 5 hours, the reaction was stopped and quenched by adding water (50 mL).Extract with ethyl acetate (30mL x 3), combine the organic phases, wash with 1N HCl (30 mL x 2), dry over anhydrous sodium sulfate and evaporate the solvent under reduced pressure.Obtain yellow oily compound A1-1 (22.7g)
With borane-THF; In tetrahydrofuran; at 20℃; 5.0 g of <strong>[161957-56-8]3-bromo-2-fluorobenzoic acid</strong> and 40 ml_ of anhydrous tetrahydrofuran were placed under nitrogen in an oven-dried flask and chilled to 00C. 34.2 ml_ of 1 M boran-tetrahydrofuran complex was added from an addition funnel, and the mixture was stirred at room temperature overnight. 5 ml_ of water were added, and the reaction was concentrated, diluted with diethyl ether, and extracted with saturated potassium carbonate, water, and 5% sodium chloride before drying over sodium sulfate. The solution was <n="88"/>filtered, concentrated, and purified by flash chromatography on silica. The product fractions were concentrated and vacuum dried to give 4.26 g. GCMS (M) 204; 1 H NMR (400 MHz, DMSO-c/6) δ ppm 4.57 (d, J=5.91 Hz, 2 H) 5.39 (t, J=5.77 Hz, 1 H) 7.15 (t, J=8.06 Hz, 1 H) 7.44 - 7.50 (m, 1 H) 7.55 - 7.61 (m, 1 H).
With borane-THF; In tetrahydrofuran; at 0 - 20℃; A cooled (0 0C) solution of <strong>[161957-56-8]3-bromo-2-fluorobenzoic acid</strong> (Fluorochem; 500 mg; 2.28 mmol) in anhydrous THF (4 ml.) was slowly treated with borane-tetrahydrofuran complex (3.42 ml 1.00 M; 3.42 mmol) and the resulting solution was stirred at RT for 2 days. Borane-tetrahydrofuran complex (3.42 ml 1.00 M; 3.42 mmol) was added and the reaction mixture was stirred at RT for a further 3 hours. The reaction was carefully quenched with water and the mixture was concentrated. The residue was dissolved in Et2O, and the aqueous phase was saturated with K2CO3. The organic layer was separated and the aqueous phase was extracted with Et2O. The combined organic phases were washed with water and brine, dried over MgSO4 and concentrated to dryness affording the title compound as a colorless oil.1H NMR (300MHz, DMSO-d6) δ [ppm] 7.60 (1 H, m), 7.45 (1 H, m), 7.15 (1 H, t, J= 7.1 Hz), 5.42 (1 H, s), 4.57 (2H, s). HPLC (Condition A): Rt 2.67 min (HPLC purity 97.6%).
With borane-THF; In tetrahydrofuran; at 20℃;Cooling with ice; To an ice-cold solution of Compound I (2.5 g) in THF (23 mL) was added borane.THF complex (17 mL, 1.0 M THF solution), and the resulting mixture was stirred at room temperature overnight. To the ice-cold reaction mixture was added water, and the mixture was concentrated under reduced pressure. The residue was diluted with water, and extracted with ethyl acetate. The organic layer was washed with brine, dried over sodium sulfate, and concentrated under reduced pressure. The residue was purified by silica gel column chromatography (eluent: hexane/ethyl acetate=4/1) to give Compound II (2.4 g).
3-Bromo-2-fluoro-benzoic acid 39 (15 g, 69 mmol, 1 eq) was dissolved in THF (400 mL) followed by the addition of LiAlH4 (2.9 g, 76 mmol, 1.1 eq) over the course of 5 min. The reaction mixture was stirred vigorously for 12 h, quenched with a saturated Rochelle's salt solution, and stirred for an additional 2 h. The mixture was then partitioned in DCM/saturated NaHCO3 solution and extracted with DCM (2×200 mL). The combined organics were dried over MgSO4, filtered and concentrated in vacuo to afford 11.2 g of alcohol 40.

  • 2
  • [ 206551-41-9 ]
  • [ 261723-32-4 ]
YieldReaction ConditionsOperation in experiment
With lithium aluminium tetrahydride; In diethyl ether; at 0 - 20℃; for 6h; Methyl 3-bromo-2-fluorobenzoate (500 mg, 2.15 mmol) dissolved in diethyl ether (15 mL) was cooled to 0 °C and treated with lithium aluminum hydride (81 mg, 2.13 mmol). The reaction mixture was slowly warmed to room temperature and stirred for 6h. The reaction mixture was againcooled to 0 °C and methanol was added dropwise slowly followed by water. The reaction mixture wasdiluted with ethyl acetate and washed with water. The organic layer was concentrated to give (3-bromo- 2-fluorophenyl)methanol.
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