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[ CAS No. 25245-29-8 ] {[proInfo.proName]}

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Chemical Structure| 25245-29-8
Chemical Structure| 25245-29-8
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Product Details of [ 25245-29-8 ]

CAS No. :25245-29-8 MDL No. :MFCD01318153
Formula : C9H11IO3 Boiling Point : -
Linear Structure Formula :- InChI Key :IWPMQXOVTMABLF-UHFFFAOYSA-N
M.W : 294.09 Pubchem ID :298133
Synonyms :

Calculated chemistry of [ 25245-29-8 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 58.64
TPSA : 27.69 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) : -6.6 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.68
Log Po/w (XLOGP3) : 2.11
Log Po/w (WLOGP) : 2.32
Log Po/w (MLOGP) : 2.05
Log Po/w (SILICOS-IT) : 2.8
Consensus Log Po/w : 2.39

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.14
Solubility : 0.215 mg/ml ; 0.000731 mol/l
Class : Soluble
Log S (Ali) : -2.32
Solubility : 1.4 mg/ml ; 0.00476 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.72
Solubility : 0.0558 mg/ml ; 0.00019 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.63

Safety of [ 25245-29-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H317-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 25245-29-8 ]

* 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 [ 25245-29-8 ]
  • Downstream synthetic route of [ 25245-29-8 ]

[ 25245-29-8 ] Synthesis Path-Upstream   1~12

  • 1
  • [ 25245-29-8 ]
  • [ 24313-88-0 ]
YieldReaction ConditionsOperation in experiment
87% With ammonium hydroxide; caesium carbonate In water for 7 h; Reflux General procedure: A mixture of aryl halide (1 mmol), NH4OH(2 mmol),Cs2CO3(1 mmol) and CuO/ZnO/Al2O3 nanocatalyst(0.1 g), in water was stirred at reflux condition. After reactioncompletion, (monitored by TLC), the mixture reactionwas cooled to room temperature and catalyst filtered. Thenthe residue was evaporated to dryness, the residue waspoured into a saturated NaCl solution, extracted with ethylacetate and dried over anhydrous MgSO4.Evaporation of the solvent followed by column chromatography on silicagel gave the pure products in high yields.
Reference: [1] Chinese Journal of Chemistry, 2014, vol. 32, # 5, p. 396 - 398
[2] Catalysis Letters, 2018, vol. 148, # 12, p. 3750 - 3756
  • 2
  • [ 1017601-55-6 ]
  • [ 25245-29-8 ]
YieldReaction ConditionsOperation in experiment
83% With caesium tribromide In water; N,N-dimethyl-formamide at 80℃; for 3 h; General procedure: To a solution of trifluoroborate (1 mmol) in 3 mL of aqueous DMF (2:1 v/v), cesium triiodide (1 mmol) was added. The mixture was stirred at 80 °C for the appropriate time (Table 3) and then diluted with 10 mL of ether. The aqueous layer was extracted twice with ether (5 mL) and the combined organic phase was dried over anhydrous Na2SO4. After evaporation of the solvent the residue was purified by silica gel column chromatography [elute: hexane (or pentane)-ethyl acetate (or Et2O)].
Reference: [1] Tetrahedron, 2012, vol. 68, # 19, p. 3738 - 3743
  • 3
  • [ 24313-88-0 ]
  • [ 25245-29-8 ]
Reference: [1] Chemical Communications, 2015, vol. 51, # 21, p. 4477 - 4480
[2] European Journal of Medicinal Chemistry, 2009, vol. 44, # 6, p. 2685 - 2688
[3] Journal of the American Chemical Society, 2008, vol. 130, # 8, p. 2535 - 2545
[4] Chemical Communications, 2017, vol. 53, # 80, p. 11008 - 11011
[5] RSC Advances, 2017, vol. 7, # 86, p. 54881 - 54891
[6] ChemMedChem, 2010, vol. 5, # 12, p. 2016 - 2025
[7] Bioorganic and Medicinal Chemistry, 2006, vol. 14, # 13, p. 4627 - 4638
[8] Acta Chemica Scandinavica (1947-1973), 1963, vol. 17, p. 1151 - 1156
[9] Journal of Medicinal Chemistry, 1998, vol. 41, # 6, p. 913 - 918
[10] Organic Letters, 2013, vol. 15, # 11, p. 2742 - 2745
  • 4
  • [ 634-36-6 ]
  • [ 25245-29-8 ]
YieldReaction ConditionsOperation in experiment
54% at 20℃; Ionic liquid; Darkness General procedure: To a solution of 54 mg (0.5 mmol) of anisole in 1 mL of BMIM BF4 was added 158 mg (0.51 mmol) of N-iodosaccharin. The reaction was stirred at room temperature protected from light for 8-12 h. The product was then isolated by extraction with ether (3 .x. 3 mL), followed by evaporation of the solvent to afford the desired iodinated product. In some cases, the product was contaminated with small amounts of BMIM BF4. This could be removed via filtration with ether through a short plug of silica. Alternatively, it could be avoided entirely by extraction of the product from the reaction using 1:1 ether/hexanes in place of pure ether. The identity of all products were confirmed by comparison (spectral and mp) with either commercially available samples or data reported in the literature as indicated in Table 1.
Reference: [1] Tetrahedron Letters, 2011, vol. 52, # 18, p. 2413 - 2414
  • 5
  • [ 2675-79-8 ]
  • [ 25245-29-8 ]
Reference: [1] Angewandte Chemie - International Edition, 2015, vol. 54, # 1, p. 263 - 266[2] Angew. Chem., 2015, vol. 127, # 01, p. 265 - 268,4
  • 6
  • [ 6307-90-0 ]
  • [ 25245-29-8 ]
Reference: [1] Acta Chemica Scandinavica (1947-1973), 1963, vol. 17, p. 1151 - 1156
  • 7
  • [ 182163-96-8 ]
  • [ 25245-29-8 ]
Reference: [1] Organic Letters, 2013, vol. 15, # 19, p. 5134 - 5137
  • 8
  • [ 4521-61-3 ]
  • [ 25245-29-8 ]
Reference: [1] Tetrahedron, 1987, vol. 43, # 19, p. 4321 - 4328
  • 9
  • [ 118-41-2 ]
  • [ 25245-29-8 ]
Reference: [1] Tetrahedron, 1987, vol. 43, # 19, p. 4321 - 4328
  • 10
  • [ 25245-29-8 ]
  • [ 74-88-4 ]
  • [ 6443-69-2 ]
Reference: [1] Synthetic Communications, 1982, vol. 12, # 1, p. 49 - 52
  • 11
  • [ 25245-29-8 ]
  • [ 182163-96-8 ]
Reference: [1] Tetrahedron, 2008, vol. 64, # 2, p. 328 - 338
  • 12
  • [ 25245-29-8 ]
  • [ 121-43-7 ]
  • [ 182163-96-8 ]
Reference: [1] Tetrahedron Letters, 2003, vol. 44, # 24, p. 4443 - 4446
[2] Organic Letters, 2013, vol. 15, # 11, p. 2742 - 2745
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