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[ CAS No. 496-69-5 ] {[proInfo.proName]}

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Chemical Structure| 496-69-5
Chemical Structure| 496-69-5
Structure of 496-69-5 * Storage: {[proInfo.prStorage]}

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Product Details of [ 496-69-5 ]

CAS No. :496-69-5 MDL No. :MFCD00010614
Formula : C6H4BrFO Boiling Point : No data available
Linear Structure Formula :- InChI Key :MEYRABVEYCFHHB-UHFFFAOYSA-N
M.W : 191.00 Pubchem ID :605472
Synonyms :

Calculated chemistry of [ 496-69-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 36.12
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) : -5.6 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.8
Log Po/w (XLOGP3) : 2.63
Log Po/w (WLOGP) : 2.71
Log Po/w (MLOGP) : 2.67
Log Po/w (SILICOS-IT) : 2.48
Consensus Log Po/w : 2.46

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.17
Solubility : 0.128 mg/ml ; 0.000669 mol/l
Class : Soluble
Log S (Ali) : -2.71
Solubility : 0.377 mg/ml ; 0.00197 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.96
Solubility : 0.211 mg/ml ; 0.00111 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.22

Safety of [ 496-69-5 ]

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 [ 496-69-5 ]

* 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 [ 496-69-5 ]

[ 496-69-5 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 13195-50-1 ]
  • [ 496-69-5 ]
  • [ 190966-87-1 ]
  • 2
  • [ 100-97-0 ]
  • [ 496-69-5 ]
  • [ 178546-34-4 ]
YieldReaction ConditionsOperation in experiment
83% Hexamethylenetetramine (14.7 g, 105 mmol) was slowly added to a solution of 2-bromo-4-fluoro-phenol (10 g, 52.4 mmol) in trifluoroacetic acid (40 ml) at rt and heated to reflux for 18 h. The reaction mixture was cooled to rt and then water (60 ml) and sulfuric acid (30 ml, 50%) were added. The mixture was stirred for 3 h at rt and then extracted twice with ethyl acetate. The combined organic extracts were washed with 1N HCl, water, dried (Na2SO4), filtered and concentrated under reduced pressure to give 9.5 g (83%) of 3-bromo-5-fluoro-2-hydroxy-benzaldehyde.1H NMR (400 MHz, chloroform-d) delta ppm 9.82 (s, 1H), 7.55-7.62 (m, 1H), 7.21-7.32 (M, 1H).
73% With trifluoroacetic acid; for 10h;Reflux; Weigh compound 30-1 (1.02 g, 5.33 mmol) in trifluoroacetic acid (7 mL), Ulotropine (1.5 g, 10.66 mmol) was added in portions. The system was reacted at reflux for 10 h. After the reaction is over, The system was adjusted to pH = 1 with a 1N hydrochloric acid solution, and the aqueous phase was extracted with ethyl acetate (15 mL x 3). Combined organic phases, Wash with saturated saline (10mL x 1), Dried over anhydrous sodium sulfate, The solvent was distilled off under reduced pressure, The residue was purified by column chromatography (eluent: petroleum ether / ethyl acetate = 100: 1-80: 1), Compound 30-2 was obtained (yellow solid, 739 mg).
With trifluoroacetic acid; at 80℃; a) 3-Bromo-5-fluoro-2-hydroxybenzaldehyde A mixture of 2-bromo-4-fluorophenol (5 g, 26.18 mmol), trifluoroacetic acid (60 mL), and hexamethylemetetramine (3.68 g, 26.29 mmol) was stirred overnight at 80 C. The resulting solution was extracted with ethyl acetate (2*20 mL) and the organic layers combined. The resulting mixture was washed with H2O. The resulting mixture was washed with sodium bicarbonate (aq). The resulting residue was dried over anhydrous sodium sulfate and concentrated under vacuum to yield 3-bromo-5-fluoro-2-hydroxybenzaldehyde as a yellow solid.
To a solution of 2-bromo-4-fluorophenol (2g) in trifluoroacetic acid (10mL) was added hexamethylenetetramine (2.94g) at room temperature, and the resulting mixture was stirred under reflux for 20 hours. A 50% aqueous solution of sulfuric acid was added to the reaction mixture, and the mixture was stirred for further 4 hours at room temperature. The reaction mixture was extracted with ethyl acetate, and washed with water, 1mol/L hydrochloric acid and brine. The organic layer was dried over anhydrous magnesium sulfate, and concentrated under reduced pressure. The residue was purified by column chromatography on silica gel to give the title compound (1.93g). 1H-NMR (CDCl3) delta ppm: 7.25-7.30 (1H, m), 7.56-7.61 (1H, m), 9.83 (1H, s), 11.35 (1H, s)

  • 3
  • [ 50-00-0 ]
  • [ 496-69-5 ]
  • [ 178546-34-4 ]
YieldReaction ConditionsOperation in experiment
93% With triethylamine; magnesium chloride; In tetrahydrofuran; at 160℃; for 0.25h;Microwave irradiation; To a solution of MgCl2 (powder 325 mesh, 5.0 g, 52 mmol, 2 eq), paraformaldehyde (3.0 g, 79 mmol, 3 eq) and Et3N (7.0 mL, 52 mmol, 2 eq) in THF (60 mL) was added 220 (5.0 g, 26 mmol, 1 eq), heated in the microwave at 160 C for 15 min. TLC (3:2 Hexane:DCM) showed complete consumption of 220. THF was evaporated and the reaction mixture was taken up in EtOAc, washed with brine, dried, filtered and concentrated in vacuo to afford 5.2 g of 221 which was used without purification. Yield 93%.
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