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[ CAS No. 6793-92-6 ] {[proInfo.proName]}

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Chemical Structure| 6793-92-6
Chemical Structure| 6793-92-6
Structure of 6793-92-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 6793-92-6 ]

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Product Citations

Product Citations

Lim, Taeho ; Ryoo, Jeong Yup ; Han, Min Su DOI: PubMed ID:

Abstract: In this study, we developed a simple transition-metal-free borylation reaction of aryl bromides. Bis-boronic acid (BBA), was used, and the borylation reaction was performed using a simple procedure at a mild temperature. Under mild conditions, aryl bromides were converted to arylboronic acids directly without any deprotection steps and purified by conversion to trifluoroborate salts. The functional group tolerance was considerably high. The mechanism study suggested that this borylation reaction proceeds via a radical pathway.

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Product Details of [ 6793-92-6 ]

CAS No. :6793-92-6 MDL No. :MFCD00028016
Formula : C13H11BrO Boiling Point : -
Linear Structure Formula :C6H5CH2OC6H4Br InChI Key :OUQSGILAXUXMGI-UHFFFAOYSA-N
M.W : 263.13 Pubchem ID :138835
Synonyms :
Chemical Name :1-Bromo-4-(phenylmethoxy)benzene

Calculated chemistry of [ 6793-92-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.08
Num. rotatable bonds : 3
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 65.12
TPSA : 9.23 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.72 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.94
Log Po/w (XLOGP3) : 4.48
Log Po/w (WLOGP) : 3.88
Log Po/w (MLOGP) : 4.01
Log Po/w (SILICOS-IT) : 4.07
Consensus Log Po/w : 3.87

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.69
Solubility : 0.0054 mg/ml ; 0.0000205 mol/l
Class : Moderately soluble
Log S (Ali) : -4.39
Solubility : 0.0106 mg/ml ; 0.0000404 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.91
Solubility : 0.000321 mg/ml ; 0.00000122 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.65

Safety of [ 6793-92-6 ]

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

Application In Synthesis of [ 6793-92-6 ]

* 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 [ 6793-92-6 ]

[ 6793-92-6 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 820971-67-3 ]
  • [ 6793-92-6 ]
  • [ 1414777-97-1 ]
YieldReaction ConditionsOperation in experiment
75% Step 1 ; 3-(4-Benzyloxy-benzoyl)-azetidine-1-carboxylic aoid tert-butyl esterTo a stirred solution of 1-(Benzyloxy)-4-bromobenzene (32.3 g, 0.12 mol) in dry THF (250 mL) was added n-Butyl lithium (83 mL. 0.13 mol. 1.6 M solution in hexane) in drops at -78 C under nitrogen and the reaction mixture was stirred at same temperature for 1 nr. To this reaction mixture, a solution of fert-butyl 3- [methoxy(methyl)amlno]carbonyl}azetidine-1-carboxylate (25 g, 0.10 mol) in dry THF (150 mL) was added in drops. The reaction mixture was stirred at -78 C for 1 nr. After completion of reaction, the reaction mixture was quenched with ice water and extracted with ethyl acetate (2 x 200 mL). The combined organic layer washed with water (200 mL), brine (100 mL) and dried over sodium sulphate. The solvent was concentrated under reduced pressure; the crude product was slurred with pet ether (100 mL) and ethyl acetate (50 mL). The solids were filtered to afford (30g, 75 %) of the titled compound as white solid. TLC-Pet ether/ Ethyl acetate (8:2), R, = 0.7; 'H NMR (400MHz, DMSO-de) δ 7.84-7.82 (t. J = 8.0 Hz, 2H). 7.46-7.31 (m, 5H), 7.14-7.10 (m, 2H), 5.20 (s, 2H), 4.35-4.28 (m, 1H), 4.10 (s, 2H), 3.93 (s, 2H). 1.36 (s, 9H).
  • 2
  • [ 109-11-5 ]
  • [ 6793-92-6 ]
  • 4-(4-(benzyloxy)phenyl)morpholin-3-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
84% With copper(l) iodide; potassium carbonate; N,N`-dimethylethylenediamine; In toluene; at 110℃; for 20h;Inert atmosphere; To the round-bottom flask 1 - (benzyloxy) - 4-bromobenzene (2.00g, 7 . 60mmol), <strong>[109-11-5]morpholine-3-one</strong> (1.15g, 11 . 37mmol), cuprous iodide (290 mg, 1 . 52mmol), N, N '-dimethyl-ethylenediamine (0.4 ml, 4 . 00mmol), potassium carbonate (2.11g, 15 . 3mmol) and toluene (20 ml)is added, under nitrogen and heated to 110 C stirring 20 hours. Cooling to room temperature, add saturated ammonium chloride solution (20 ml) quenching the reaction, ethyl acetate (50 ml × 3) extraction. Combined with the phase, saturated salt water (50 ml) to wash, dry anhydrous sodium sulfate. Filtering, distilling off the solvent under reduced pressure, the crude product purification column chromatography (petroleum ether/ethyl acetate (v/v)=1/2), get white solid (1.81g, 84.0%).
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