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[ CAS No. 5122-99-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 5122-99-6
Chemical Structure| 5122-99-6
Structure of 5122-99-6 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 5122-99-6 ]

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Product Details of [ 5122-99-6 ]

CAS No. :5122-99-6 MDL No. :MFCD01319014
Formula : C6H6BIO2 Boiling Point : -
Linear Structure Formula :- InChI Key :PELJYVULHLKXFF-UHFFFAOYSA-N
M.W : 247.83 Pubchem ID :151254
Synonyms :

Calculated chemistry of [ 5122-99-6 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 48.98
TPSA : 40.46 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.76 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.48
Log Po/w (WLOGP) : -0.03
Log Po/w (MLOGP) : 1.21
Log Po/w (SILICOS-IT) : 0.24
Consensus Log Po/w : 0.58

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.69
Solubility : 0.51 mg/ml ; 0.00206 mol/l
Class : Soluble
Log S (Ali) : -1.94
Solubility : 2.87 mg/ml ; 0.0116 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.24
Solubility : 1.41 mg/ml ; 0.0057 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.37

Safety of [ 5122-99-6 ]

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 [ 5122-99-6 ]

* 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.

  • Upstream synthesis route of [ 5122-99-6 ]
  • Downstream synthetic route of [ 5122-99-6 ]

[ 5122-99-6 ] Synthesis Path-Upstream   1~12

  • 1
  • [ 5122-99-6 ]
  • [ 13327-31-6 ]
Reference: [1] Chinese Chemical Letters, 2014, vol. 25, # 5, p. 779 - 782
  • 2
  • [ 5122-99-6 ]
  • [ 6011-14-9 ]
  • [ 51628-12-7 ]
Reference: [1] Angewandte Chemie - International Edition, 2014, vol. 53, # 39, p. 10510 - 10514[2] Angew. Chem., 2014, vol. 126, # 39, p. 10678 - 10682,5
  • 3
  • [ 624-92-0 ]
  • [ 5122-99-6 ]
  • [ 35371-03-0 ]
YieldReaction ConditionsOperation in experiment
62% With di-tert-butyl peroxide In acetonitrile at 120℃; for 12 h; Sealed tube General procedure: Arylboronic acid (1.0 mmol), dimethyldisulfide (2.0 mmol), DTBP (3.0 mmol) andCH3CN (2.0 mL) were taken in a sealed tube. The reaction mixture was stirred at120 °C for 12 hours in air. After cooling to room temperature, the product was dilutedwith H2O (5 mL) and extracted with EtOAc (4×10 mL). The extracts were combinedand washed by brine (3×10 mL), dried over MgSO4, filtered, and evaporated, andpurified by chromatography on silica gel to obtain the desired products with ethylacetate/hexane (v/v=1:301:100). The products were characterized by their spectraland analytical data and compared with those of the known compounds (Seesupporting information).
Reference: [1] Synlett, 2016, vol. 27, # 15, p. 2269 - 2273
  • 4
  • [ 5122-99-6 ]
  • [ 98-61-3 ]
Reference: [1] Journal of the American Chemical Society, 2013, vol. 135, # 29, p. 10638 - 10641
  • 5
  • [ 13675-18-8 ]
  • [ 540-37-4 ]
  • [ 5122-99-6 ]
Reference: [1] Chemistry - A European Journal, 2014, vol. 20, # 22, p. 6608 - 6612
  • 6
  • [ 1338250-05-7 ]
  • [ 5122-99-6 ]
Reference: [1] Journal of the American Chemical Society, 2013, vol. 135, # 4, p. 1264 - 1267
  • 7
  • [ 688-74-4 ]
  • [ 624-38-4 ]
  • [ 5122-99-6 ]
Reference: [1] Journal of the American Chemical Society, 1955, vol. 77, p. 4834,4837
  • 8
  • [ 13675-18-8 ]
  • [ 1514-50-7 ]
  • [ 5122-99-6 ]
Reference: [1] Chemistry - A European Journal, 2014, vol. 20, # 22, p. 6608 - 6612
  • 9
  • [ 589-87-7 ]
  • [ 5122-99-6 ]
Reference: [1] Journal of the American Chemical Society, 2013, vol. 135, # 4, p. 1264 - 1267
  • 10
  • [ 540-37-4 ]
  • [ 5122-99-6 ]
Reference: [1] Chemistry - A European Journal, 2014, vol. 20, # 22, p. 6608 - 6612
  • 11
  • [ 624-38-4 ]
  • [ 5122-99-6 ]
Reference: [1] Journal of the Chemical Society [Section] C: Organic, 1966, p. 566 - 571
  • 12
  • [ 5122-99-6 ]
  • [ 1066-54-2 ]
  • [ 630127-51-4 ]
Reference: [1] Journal of the American Chemical Society, 2016, vol. 138, # 27, p. 8465 - 8469
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