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[ CAS No. 626-41-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 626-41-5
Chemical Structure| 626-41-5
Structure of 626-41-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 626-41-5 ]

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Product Details of [ 626-41-5 ]

CAS No. :626-41-5 MDL No. :MFCD06411376
Formula : C6H4Br2O Boiling Point : -
Linear Structure Formula :- InChI Key :PZFMWYNHJFZBPO-UHFFFAOYSA-N
M.W : 251.90 Pubchem ID :12280
Synonyms :

Calculated chemistry of [ 626-41-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 43.87
TPSA : 20.23 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.38 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.01
Log Po/w (XLOGP3) : 3.46
Log Po/w (WLOGP) : 2.92
Log Po/w (MLOGP) : 2.99
Log Po/w (SILICOS-IT) : 2.74
Consensus Log Po/w : 2.82

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.07
Solubility : 0.0212 mg/ml ; 0.0000842 mol/l
Class : Moderately soluble
Log S (Ali) : -3.57
Solubility : 0.0684 mg/ml ; 0.000271 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.53
Solubility : 0.0742 mg/ml ; 0.000294 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.56

Safety of [ 626-41-5 ]

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

Application In Synthesis of [ 626-41-5 ]

* 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 [ 626-41-5 ]

[ 626-41-5 ] Synthesis Path-Downstream   1~8

  • 1
  • [ 626-39-1 ]
  • [ 124-41-4 ]
  • [ 626-41-5 ]
  • [ 74137-36-3 ]
  • 2
  • [ 626-39-1 ]
  • [ 626-41-5 ]
  • [ 74137-36-3 ]
  • 3
  • [ 626-41-5 ]
  • [ 77-78-1 ]
  • [ 74137-36-3 ]
  • 4
  • [ 74137-36-3 ]
  • [ 626-41-5 ]
YieldReaction ConditionsOperation in experiment
97% With hydrogen bromide;tetrabutylammomium bromide; In water; for 72h;Heating / reflux; 3,5-Dibromoanisole (15.57 g, 58.5 mmol) and tetrabutylammonium bromide (1.0 g, 3.1 mmol) were suspended in 48percent hydrobromic acid (100 mL) and refluxed for 3 days. After cooling to room temperature the reaction mixture was extracted with methylene chloride (3.x.60 mL). The combined organic layers were washed with water, dried over magnesium sulfate, and evaporated. The crude product was filtered over a pad of silica gel (ethyl acetate/heptane 10:1). After removal of the solvent, 14.23 g (97percent of 3,5-dibromophenol was obtained as pale brown needles.
97% With tetrabutylammomium bromide; hydrogen bromide; In water; for 72h;Heating / reflux; (b) 3,5-Dibromophenol. 3,5-Dibromoanisole (15.57 g, 58.5 mmol) and tetrabutylammonium bromide (1.0 g, 3.1 mmol) were suspended in 48percent hydrobromic acid (100 mL) and refluxed for 3 days. After cooling to room temperature the reaction mixture was extracted with methylene chloride (3.x.60 mL). The combined organic layers were washed with water, dried over magnesium sulfate, and evaporated. The crude product was filtered over a pad of silica gel (ethyl acetate/heptane 10:1). After removal of the solvent, 14.23 g (97percent of 3,5-dibromophenol was obtained as pale brown needles.
97% With tetrabutylammomium bromide; water; hydrogen bromide; for 72h;Heating / reflux; [0295] (b) 3,5-Dihromophenol. 3,5-Dibromoanisole (15.57 g, 58.5 mmol) and tetrabutylammonium bromide (1.0 g, 3.1 mmol) were suspended in 48percent hydrobromic acid (100 mL) and refluxed for 3 days. After cooling to room temperature the reaction mixture was extracted with methylene chloride (3x60 mL). The combined organic layers were washed with water, dried over magnesium sulfate, and evaporated. The crude product was filtered over a pad of silica gel (ethyl acetate/heptane 10:1). After removal of the solvent, 14.23 g (97percent of 3,5-dibromophenol was obtained as pale brown needles.
90% With boron tribromide; In dichloromethane; at 0 - 20℃; for 51h;Inert atmosphere; Darkness; To a 250 mL two-necked flask was added <strong>[74137-36-3]3,5-dibromoanisole</strong> (9) (5 g, 18.8 mmol, 1 eq.) Under argon, Anhydrous CH2Cl2 (80 mL) was added, BBr3 (3.5 mL, 37.6 mmol, 2 eq.) Was added dropwise at 0 ° C and maintained at 0 ° C for 3 hours and then allowed to warm to room temperature, The reaction was stopped after darkening for 2 days. The reaction was extracted with CH2Cl2 (50 mL x 3) Combine organic phase, Distilled water (50 mL x 3), Dried over anhydrous magnesium sulfate, The magnesium sulfate was removed by filtration, Steaming the solvent, The residue was purified by silica gel column chromatography (eluent: ether / petroleum ether = 1/9) 4.2 g of a white solid, Yield 90percent. Mp = 86-89 ° C.
With hydrogen bromide; acetic acid; Succinic acid mono-{3-[4-chloro-3-(3,5-dicyano-phenoxy)-2-fluoro-benzyl]-4-methyl-5-oxo-4,5-dihydro-[1,2,4]triazol-1-ylmethyl} ester was prepared in a similar manner except steps 1 and 2 were omitted and 3,5-dibromophenol was used in the place of 3-bromo-5-chlorophenol in step 3 to afford I-4: mp 141.6-143.3° C., MS (ES-): m/z 512, 1H NMR (d6-DMSO, 300 MHz) delta 12.2 (br.s, 1H), 8.23 (t, J=1.2 Hz, 1H), 7.95 (d, J=1.2 Hz, 2H), 7.52 (dd, J=1.5, 8.6 Hz, 1H), 7.35 (t, J=7.8 Hz, 1H), 7.34 (t, J=7.8 Hz, 1H), 5.63 (s, 2H), 4.09 (s, 2H), 3.14 (s, 3H) 2.52-2.43 (m, 4H). Anal. Calcd for C23H17FClN5O6: C, 53.76; H, 3.33; N, 13.63. Found: C, 53.68; H, 3.47; N, 13.35. 3,5-Dibromophenol was prepared from <strong>[74137-36-3]3,5-dibromoanisole</strong> by demethylation with HBr/HOAc.

  • 5
  • [ 626-41-5 ]
  • [ 74-88-4 ]
  • [ 74137-36-3 ]
YieldReaction ConditionsOperation in experiment
97% With potassium carbonate; In acetone; at 20℃; for 15h;Heating; Reflux; Step 1: Preparation of 1,3-dibromo-5-methoxy-benzene To a suspension of 3,5-dibromophenol (20 g, 79.39 mmol) and potassium carbonate (21.95 g, 158.78 mmol) in acetone (100 mL) was added iodomethane (24.79 g, 174.65 mmol) at room temperature. The resulting light yellow color mixture was heated to reflux and stirred for 15 h at which time TLC analysis of the mixture indicated the absence of starting material. Then, the reaction mixture was cooled to room temperature and diluted with water (200 mL) and ethyl acetate (200 mL). The two layers were separated and the aqueous layer was extracted with ethyl acetate (100 mL). The combined extracts were washed with brine solution (250 mL) and dried over anhydrous magnesium sulfate. Filtration of the drying agent and the concentration of the solution under reduced pressure gave the crude residue which was purified by using an ISCO 330 g column chromatography, eluding with 0-3percent ethyl acetate in hexanes to obtain 1,3-dibromo-5-methoxy-benzene (20.47 g, 97percent) as a white solid: EI(+)-HRMS m/e calcd for C7H6Br2O (M)+ 263.8780, found 263.8785.
  • 6
  • [ 626-41-5 ]
  • [ 162709-84-4 ]
  • 1,3-dibromo-5-[3,4,5-tris(dodecyloxy)benzyloxy]benzene [ No CAS ]
  • 7
  • [ 626-41-5 ]
  • [ 105365-51-3 ]
  • C26H30O3 [ No CAS ]
  • 8
  • [ 626-41-5 ]
  • [ 105365-51-3 ]
  • C31H40O6 [ No CAS ]
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