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[ CAS No. 101-55-3 ] {[proInfo.proName]}

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Chemical Structure| 101-55-3
Chemical Structure| 101-55-3
Structure of 101-55-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 101-55-3 ]

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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 [ 101-55-3 ]

CAS No. :101-55-3 MDL No. :MFCD00000094
Formula : C12H9BrO Boiling Point : -
Linear Structure Formula :- InChI Key :JDUYPUMQALQRCN-UHFFFAOYSA-N
M.W : 249.10 Pubchem ID :7565
Synonyms :

Calculated chemistry of [ 101-55-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 60.66
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 : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.77 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.92
Log Po/w (XLOGP3) : 4.3
Log Po/w (WLOGP) : 4.24
Log Po/w (MLOGP) : 4.01
Log Po/w (SILICOS-IT) : 3.73
Consensus Log Po/w : 3.84

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.6
Solubility : 0.00632 mg/ml ; 0.0000254 mol/l
Class : Moderately soluble
Log S (Ali) : -4.21
Solubility : 0.0155 mg/ml ; 0.0000621 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.51
Solubility : 0.000766 mg/ml ; 0.00000308 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.81

Safety of [ 101-55-3 ]

Signal Word:Danger Class:9
Precautionary Statements:P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P310-P330-P362+P364-P403+P233-P501 UN#:3077
Hazard Statements:H302-H315-H318-H335-H410 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 101-55-3 ]

* 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 [ 101-55-3 ]

[ 101-55-3 ] Synthesis Path-Downstream   1~14

  • 1
  • [ 101-55-3 ]
  • [ 1190-39-2 ]
  • 2-(4-phenoxy-phenyl)-malonic acid dibutyl ester [ No CAS ]
  • 2
  • [ 101-55-3 ]
  • [ 25015-63-8 ]
  • [ 269410-26-6 ]
YieldReaction ConditionsOperation in experiment
[00432] In a reaction tube under nitrogen, a mixture of PdCl2(dppf)CH2Cl2 (22 mg; 0.027 mmol) and triethylamine (0.36 ml; 2.58 mmol) in dioxane (4 ml; dried over 4 ? sieves) was sealed and stirred at 80 C. overnight (18 h). After cooling to room temperature, HB(pin) (0.19 ml;, 1.31 mmol) and 4-bromodiphenyl ether (216 mg; 0.865 mmol) were added and the reaction mixture was stirred at 80 C. GC analysis after 18 h showed a peak at 13.84 mins which was identified by GC/MS as the desired compound.
  • 3
  • [ 101-55-3 ]
  • potassiumhexacyanoferrate(II) trihydrate [ No CAS ]
  • [ 3096-81-9 ]
  • 4
  • [ 101-55-3 ]
  • potassium ferrocyanide [ No CAS ]
  • [ 3096-81-9 ]
  • 5
  • [ 101-55-3 ]
  • [ 269410-26-6 ]
  • 7
  • [ 101-55-3 ]
  • [ 381-98-6 ]
  • [ 1404363-17-2 ]
  • 8
  • [ 101-55-3 ]
  • [ 61676-62-8 ]
  • [ 269410-26-6 ]
YieldReaction ConditionsOperation in experiment
72% With n-butyllithium; In tetrahydrofuran; at -78 - -40℃; for 18h;Inert atmosphere; 4-bromodiphenyl ether(6.2g, 25.0mmol) Isopropanol pinacol borate (10.3 mL, 50 mmol)Soluble in dry tetrahydrofuran,Cooled to -78C under nitrogen protection.n-Butyllithium (2.5M, 18 mL, 45 mmol) was added dropwise,After completion of the addition, the mixture was stirred for 6 hours and slowly warmed to -40C for 12 hours.The reaction was added to saturated ammonium chloride solution and extracted three times with ethyl acetate.The organic phases were combined and dried over anhydrous sodium sulfate.It was evaporated to dryness by rotary evaporation and purified by column to give 5.4 g of the target compound in a yield of 72%.
  • 9
  • [ 101-55-3 ]
  • [ 2979-22-8 ]
  • 1-(2-methoxy-2-phenylethoxy)-4-phenoxybenzene [ No CAS ]
  • 10
  • [ 101-55-3 ]
  • [ 630-18-2 ]
  • [ 3096-81-9 ]
YieldReaction ConditionsOperation in experiment
76% General procedure: To a solution of 4-bromobiphenyl 1a (3.0 mmol, 699.3 mg) in THF (3.0 mL) was added n-BuLi (4.5 mmol, 1.55 M in hexane, 2.87 mL) at 50 C. The obtained mixture was stirred for 30 min at 50 C under an argon atmosphere. Pivalonitrile (6.0 mmol, 498.8 mg) in THF (2.0 mL) was added to the mixture at 50 C and the obtained mixture was stirred for 30 min in the temperature range of 50 C to room temperature. MeOH (2.0 mL) was added to the mixture. Then, I2 (12.0 mmol, 3045.6 mg) and K2CO3 (12.0 mmol, 1658.4 mg) were added to the mixture at room temperature, and the obtained mixture was stirred for 6 h at 70 C. Sat. aq. Na2SO3 solution (20.0 mL) was added to the reaction mixture, and the product was extracted with AcOEt (10.0 mL x 3). The organic layer was dried over Na2SO4. After filtration and removal of the solvent, the residue was purified by silica-gel column chromatography (chloroform: n-hexane 1:1) to give 4-cyanobiphenyl 2a (451.6 mg, 84%).
  • 11
  • [ 101-55-3 ]
  • [ 86164-70-7 ]
  • [ 3096-81-9 ]
  • 12
  • [ 14906-59-3 ]
  • [ 101-55-3 ]
  • [ 3096-81-9 ]
  • 13
  • [ 101-55-3 ]
  • [ 60100-09-6 ]
  • [ 3096-81-9 ]
  • 14
  • [ 557-21-1 ]
  • [ 101-55-3 ]
  • [ 3096-81-9 ]
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