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[ CAS No. 69113-59-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 69113-59-3
Chemical Structure| 69113-59-3
Chemical Structure| 69113-59-3
Structure of 69113-59-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 69113-59-3 ]

CAS No. :69113-59-3 MDL No. :MFCD00079762
Formula : C7H4IN Boiling Point : -
Linear Structure Formula :- InChI Key :BGARPMGQRREXLN-UHFFFAOYSA-N
M.W : 229.02 Pubchem ID :144341
Synonyms :

Calculated chemistry of [ 69113-59-3 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 43.87
TPSA : 23.79 Ų

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) : -5.38 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.89
Log Po/w (XLOGP3) : 3.26
Log Po/w (WLOGP) : 2.16
Log Po/w (MLOGP) : 2.37
Log Po/w (SILICOS-IT) : 2.79
Consensus Log Po/w : 2.49

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.81
Solubility : 0.0357 mg/ml ; 0.000156 mol/l
Class : Soluble
Log S (Ali) : -3.43
Solubility : 0.0844 mg/ml ; 0.000368 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.44
Solubility : 0.083 mg/ml ; 0.000362 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.97

Safety of [ 69113-59-3 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P301+P312-P302+P352-P304+P340-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 69113-59-3 ]

* 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.

  • Upstream synthesis route of [ 69113-59-3 ]
  • Downstream synthetic route of [ 69113-59-3 ]

[ 69113-59-3 ] Synthesis Path-Upstream   1~19

  • 1
  • [ 69113-59-3 ]
  • [ 696-41-3 ]
Reference: [1] Huaxue Xuebao, 1958, vol. 24, p. 141,143[2] Chem.Abstr., 1959, p. 6134
  • 2
  • [ 100-47-0 ]
  • [ 108-95-2 ]
  • [ 4387-36-4 ]
  • [ 69113-59-3 ]
  • [ 3058-39-7 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1987, p. 1167 - 1174
  • 3
  • [ 696-40-2 ]
  • [ 69113-59-3 ]
Reference: [1] ACS Catalysis, 2013, vol. 3, # 7, p. 1652 - 1656
  • 4
  • [ 2237-30-1 ]
  • [ 69113-59-3 ]
Reference: [1] Tetrahedron Letters, 2009, vol. 50, # 52, p. 7263 - 7267
[2] Russian Journal of Organic Chemistry, 2008, vol. 44, # 8, p. 1243 - 1244
[3] Organic Letters, 2017, vol. 19, # 10, p. 2518 - 2521
  • 5
  • [ 618-51-9 ]
  • [ 69113-59-3 ]
Reference: [1] Patent: US4579848, 1986, A,
  • 6
  • [ 100-47-0 ]
  • [ 69113-59-3 ]
Reference: [1] Journal of Organic Chemistry, 1990, vol. 55, # 11, p. 3552 - 3555
[2] Acta Chemica Scandinavica, Series B: Organic Chemistry and Biochemistry, 1980, vol. 34, # 1, p. 47 - 52
  • 7
  • [ 6952-59-6 ]
  • [ 69113-59-3 ]
Reference: [1] Journal of the American Chemical Society, 2015, vol. 137, # 26, p. 8328 - 8331
[2] Journal of Chemical Research, Miniprint, 1989, # 8, p. 1745 - 1758
[3] Journal of Chemical Research, Miniprint, 1989, # 8, p. 1745 - 1758
[4] Angewandte Chemie - International Edition, 2015, vol. 54, # 1, p. 263 - 266[5] Angew. Chem., 2015, vol. 127, # 01, p. 265 - 268,4
  • 8
  • [ 33348-34-4 ]
  • [ 69113-59-3 ]
Reference: [1] Advanced Synthesis and Catalysis, 2017, vol. 359, # 16, p. 2857 - 2863
  • 9
  • [ 10388-19-9 ]
  • [ 69113-59-3 ]
Reference: [1] Journal of the American Chemical Society, 1966, vol. 88, # 14, p. 3318 - 3327
  • 10
  • [ 139-02-6 ]
  • [ 81447-70-3 ]
  • [ 101-84-8 ]
  • [ 591-50-4 ]
  • [ 69113-59-3 ]
  • [ 50789-45-2 ]
Reference: [1] Journal of the American Chemical Society, 1982, vol. 104, # 14, p. 3917 - 3923
  • 11
  • [ 100-47-0 ]
  • [ 108-95-2 ]
  • [ 4387-36-4 ]
  • [ 69113-59-3 ]
  • [ 3058-39-7 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1987, p. 1167 - 1174
  • 12
  • [ 69113-59-3 ]
  • [ 873-62-1 ]
Reference: [1] Organic Letters, 2018, vol. 20, # 3, p. 708 - 711
[2] Tetrahedron Letters, 2011, vol. 52, # 41, p. 5338 - 5341
  • 13
  • [ 69113-59-3 ]
  • [ 55-21-0 ]
  • [ 141990-91-2 ]
Reference: [1] Chemistry - A European Journal, 2017, vol. 23, # 55, p. 13676 - 13683
  • 14
  • [ 69113-59-3 ]
  • [ 150255-96-2 ]
YieldReaction ConditionsOperation in experiment
20%
Stage #1: With diisopropopylaminoborane; triethylamine; triphenylphosphine; palladium dichloride In tetrahydrofuran at 65℃; for 12 h; Inert atmosphere
Stage #2: With methanol In tetrahydrofuran at 0℃; Inert atmosphere
General procedure: Triphenylphosphene (0.131 g, 0.5 mmol, 20 mol percent), p-iodoanisol (0.585 g, 2.5 mmol), and triethylamine (1.78 mL, 12.5 mmol) were added to a 50 mL round-bottomed flask equipped with a sidearm, condenser, and stir bar. This solution was then degassed by alternating vacuum and argon three times. Palladium dichloride (0.023 g, 0.13 mmol, 5 mol percent) was then added under positive argon pressure. After stirring at room temperature for 15 min, diisopropylaminoborane (5 mL, 1 M solution in THF, 5 mmol) was added and the reaction mixture was degassed again by alternating vacuum and argon three times. The reaction solution was then heated to reflux. After 12 h of reflux the reaction was cooled to 0 °C and 6 mL of methanol was added through the condenser slowly (Caution: exothermic reaction with evolution of hydrogen). After 15 min of stirring all the solvent was removed under reduced pressure to yield a black solid. This solid was dissolved with sodium hydroxide (3 M, 8 mL) and subsequently washed with hexanes (3.x.10 mL). The aqueous layer was then cooled to 0 °C (ice bath) and acidified to pH <=1 with concentrated HCl, with the boronic acid usually precipitating out as a white solid. The aqueous fraction was then extracted with diethyl ether (3.x.10 mL). The organic fractions were combined, dried with magnesium sulfate and filtered. The solvent was then removed under reduced pressure yielding a white solid.
Reference: [1] Organic Letters, 2006, vol. 8, # 2, p. 305 - 307
[2] Tetrahedron, 2011, vol. 67, # 3, p. 576 - 583
  • 15
  • [ 13675-18-8 ]
  • [ 69113-59-3 ]
  • [ 150255-96-2 ]
Reference: [1] Journal of Organic Chemistry, 2018, vol. 83, # 4, p. 1842 - 1851
  • 16
  • [ 110-91-8 ]
  • [ 69113-59-3 ]
  • [ 204078-31-9 ]
Reference: [1] Journal of Organic Chemistry, 2004, vol. 69, # 18, p. 6010 - 6017
  • 17
  • [ 69113-59-3 ]
  • [ 73183-34-3 ]
  • [ 214360-46-0 ]
Reference: [1] Chemical Science, 2016, vol. 7, # 6, p. 3676 - 3680
[2] Synthesis (Germany), 2017, vol. 49, # 21, p. 4759 - 4768
  • 18
  • [ 69113-59-3 ]
  • [ 214360-46-0 ]
Reference: [1] Journal of Organic Chemistry, 2018, vol. 83, # 4, p. 1842 - 1851
  • 19
  • [ 69113-59-3 ]
  • [ 550364-01-7 ]
Reference: [1] Journal of Medicinal Chemistry, 2012, vol. 55, # 11, p. 5270 - 5290
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