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[ CAS No. 2635-13-4 ] {[proInfo.proName]}

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Chemical Structure| 2635-13-4
Chemical Structure| 2635-13-4
Structure of 2635-13-4 * Storage: {[proInfo.prStorage]}

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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 [ 2635-13-4 ]

CAS No. :2635-13-4 MDL No. :MFCD00005821
Formula : C7H5BrO2 Boiling Point : No data available
Linear Structure Formula :C6H3(OCH2O)Br InChI Key :FBOYMIDCHINJKC-UHFFFAOYSA-N
M.W : 201.02 Pubchem ID :75831
Synonyms :
Chemical Name :5-Bromobenzo[d][1,3]dioxole

Calculated chemistry of [ 2635-13-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 40.21
TPSA : 18.46 ?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) : -5.91 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.26
Log Po/w (XLOGP3) : 2.28
Log Po/w (WLOGP) : 2.18
Log Po/w (MLOGP) : 1.92
Log Po/w (SILICOS-IT) : 2.64
Consensus Log Po/w : 2.26

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.97
Solubility : 0.217 mg/ml ; 0.00108 mol/l
Class : Soluble
Log S (Ali) : -2.3
Solubility : 0.996 mg/ml ; 0.00496 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.01
Solubility : 0.198 mg/ml ; 0.000984 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.27

Safety of [ 2635-13-4 ]

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

Application In Synthesis of [ 2635-13-4 ]

* 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 [ 2635-13-4 ]

[ 2635-13-4 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 2635-13-4 ]
  • [ 27829-72-7 ]
  • ethyl E-3-<3,4-(methylenedioxy)phenyl>-2-hexenoate [ No CAS ]
  • 2
  • [ 2635-13-4 ]
  • [ 80500-27-2 ]
  • [ 1303573-42-3 ]
YieldReaction ConditionsOperation in experiment
93% With tetrabutylammomium bromide; palladium diacetate; sodium carbonate; In water; at 150℃; for 0.0833333h;Microwave irradiation; Sealed vessel; General procedure: Method A. A solution of Pd(OAc)2 (25.2 mg, 0.112 mmol) and triphenylphosphine (147 mg, 0.560 mmol) in absolute ethanol (4 mL) and anhydrous toluene (4 mL) was stirred at RT under nitrogen for 10 min. After that period, commercially available 5-chloro-2-nitrotoluene 4 (646 mg, 3.76 mmol), 4 mL of 2M aqueous Na2CO3, and the appropriate boronic acid R1B(OH)2 (6.03 mmol) were sequentially added. The resulting mixture was heated at 100 C in a sealed vial under nitrogen overnight. After being cooled to RT, the mixture was diluted with water and extracted with EtOAc. The combined organic phase were dried and concentrated. The crude product was purified by flash chromatography over silica gel column using n-Hex/EtOAc or CHCl3/MeOH mixtures as the eluent.
  • 3
  • [ 2635-13-4 ]
  • [ 1380424-42-9 ]
  • 4
  • [ 2635-13-4 ]
  • [ 129946-88-9 ]
  • [ 374790-93-9 ]
  • C18H20BF3O5 [ No CAS ]
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