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[ CAS No. 942070-22-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 942070-22-6
Chemical Structure| 942070-22-6
Structure of 942070-22-6 * Storage: {[proInfo.prStorage]}

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Product Details of [ 942070-22-6 ]

CAS No. :942070-22-6 MDL No. :MFCD12405469
Formula : C10H13BBr2O2S Boiling Point : -
Linear Structure Formula :- InChI Key :FBVYFWMGZNOTBO-UHFFFAOYSA-N
M.W : 367.89 Pubchem ID :53429016
Synonyms :

Calculated chemistry of [ 942070-22-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.6
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 76.19
TPSA : 46.7 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.25 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 4.64
Log Po/w (WLOGP) : 3.57
Log Po/w (MLOGP) : 2.6
Log Po/w (SILICOS-IT) : 3.85
Consensus Log Po/w : 2.93

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.21
Solubility : 0.00227 mg/ml ; 0.00000617 mol/l
Class : Moderately soluble
Log S (Ali) : -5.35
Solubility : 0.00166 mg/ml ; 0.0000045 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.92
Solubility : 0.00444 mg/ml ; 0.0000121 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.3

Safety of [ 942070-22-6 ]

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 [ 942070-22-6 ]

* 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 [ 942070-22-6 ]

[ 942070-22-6 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 214360-70-0 ]
  • [ 942070-22-6 ]
YieldReaction ConditionsOperation in experiment
65% With N-Bromosuccinimide; In N,N-dimethyl-formamide; at 20℃; for 14h; General procedure: To a solution of 3-anisyl pinacol borane (50mg, 0.21mmol) in DMF (1mL) was added N-bromosuccinimide (82mg, 0.46mmol). After stirring at room temperature for 14h, resultant solution was treated with 10% Na2S2O3 aq (10 ml) and was extracted with Et2O (10ml×3). The combined organic phase was washed with H2O (10ml×2) and brine (10ml×1) and dried over MgSO4. After removal of solvent under reduced pressure, the residue was chromatographed on silica gel with Hexane to afford 2-bromo-5-methoxyphenyl pinacol borate (57.3mg, 87% yield) as colorless oil
  • 2
  • [ 128-08-5 ]
  • [ 214360-70-0 ]
  • [ 942070-22-6 ]
YieldReaction ConditionsOperation in experiment
65% In N,N-dimethyl-formamide; at 20℃; for 14h; General procedure: To a solution of 3-anisyl pinacol borane (50 mg, 0.21 mmol)in DMF (1 mL) was added N-bromosuccinimide (82 mg, 0.46 mmol). After stirring at room temperature for 14 h, resultant solution was treated with 10% Na2S2O3aq (10 ml) and was extracted with Et2O (10 ml3). The combined organic phase was washed with H2O (10 ml2) and brine (10 ml1) and dried over MgSO4. After removal of solvent under reduced pressure, the residue was chromatographed on silica gel with Hexane to afford 2-bromo-5-methoxyphenyl pinacol borate (57.3 mg, 87% yield) as colorless oil
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