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[ CAS No. 4028-63-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 4028-63-1
Chemical Structure| 4028-63-1
Structure of 4028-63-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 4028-63-1 ]

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Product Details of [ 4028-63-1 ]

CAS No. :4028-63-1 MDL No. :MFCD00013707
Formula : C9H11I Boiling Point : -
Linear Structure Formula :(CH3)3C6H2I InChI Key :GTPNXFKONRIHRW-UHFFFAOYSA-N
M.W : 246.09 Pubchem ID :77647
Synonyms :

Calculated chemistry of [ 4028-63-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 54.06
TPSA : 0.0 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.68 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.62
Log Po/w (XLOGP3) : 4.39
Log Po/w (WLOGP) : 3.22
Log Po/w (MLOGP) : 4.12
Log Po/w (SILICOS-IT) : 4.19
Consensus Log Po/w : 3.71

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.58
Solubility : 0.00654 mg/ml ; 0.0000266 mol/l
Class : Moderately soluble
Log S (Ali) : -4.11
Solubility : 0.0192 mg/ml ; 0.0000782 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.51
Solubility : 0.00752 mg/ml ; 0.0000305 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.76

Safety of [ 4028-63-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P305+P351+P338 UN#:N/A
Hazard Statements:H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 4028-63-1 ]

* 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 [ 4028-63-1 ]

[ 4028-63-1 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 4028-63-1 ]
  • [ 1066-54-2 ]
  • [ 769-26-6 ]
  • [ 5806-58-6 ]
YieldReaction ConditionsOperation in experiment
11%; 74% General procedure: 4-Iodoanisole (1mmol), TMSA (1.1mmol) and K2CO3 (2mmol) were added to a freshly prepared solution of PdNPs (5mL) in a 25mL round bottomed flask fitted with stopper. Then, the reaction mixture was stirred at 40C. The reaction progress was monitored by TLC, until complete consumption of aryl iodide. To the reaction mixture containing in situ formed 4-ethynylanisole the next batch of aryliodide (1mmol) was added and the reaction mixture was further allowed to stir until complete consumption of the arylacetylene. In this manner the targeted unsymmetrical diarylacetylene was formed. The detailed procedure is provided in the Supp. Info. Detailed procedure for synthesis of symmetrical diarylacetylenes is also mentioned in SI.
  • 2
  • [ 4028-63-1 ]
  • [ 1066-54-2 ]
  • [ 769-26-6 ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate; In methanol; acetonitrile; at 45℃; General procedure: 4-Iodoanisole (1mmol), TMSA (1.1mmol) and K2CO3 (2mmol) were added to a freshly prepared solution of PdNPs (5mL) in a 25mL round bottomed flask fitted with stopper. Then, the reaction mixture was stirred at 40C. The reaction progress was monitored by TLC, until complete consumption of aryl iodide. To the reaction mixture containing in situ formed 4-ethynylanisole the next batch of aryliodide (1mmol) was added and the reaction mixture was further allowed to stir until complete consumption of the arylacetylene. In this manner the targeted unsymmetrical diarylacetylene was formed. The detailed procedure is provided in the Supp. Info. Detailed procedure for synthesis of symmetrical diarylacetylenes is also mentioned in SI.
  • 3
  • [ 1006-68-4 ]
  • [ 4028-63-1 ]
  • 5-phenyl-2-(2,4,6-trimethylphenylselanyl)-1,3-oxazole [ No CAS ]
YieldReaction ConditionsOperation in experiment
51% With selenium; caesium carbonate; copper dichloride; In N,N-dimethyl-formamide; at 20 - 140℃; for 24h;Inert atmosphere; In room temperature,2,4,6-trimethyliodobenzene (1.2 mmol, 3 equiv), elemental selenium (1.2 mmol, 3 equiv), <strong>[1006-68-4]5-phenyl-1,3-oxazole</strong> (0.4 mmol, 1 equiv), Copper chloride (0.04 mmol), cesium carbonate (1.2 mmol, 3 equiv) was added to the reaction tube, then filled with nitrogen, and replaced three times. Under a nitrogen reaction, 2 mL of N,N-dimethylformamide was added. The solvent was stirred at a reaction temperature of 140 C for 24 h. After monitoring the reaction by thin layer chromatography, the reaction mixture was cooled, then diluted with ethyl acetate, and the diluted solution was transferred to a separating funnel, and extracted with saturated brine to separate the aqueous and organic phases, and then acetic acid. The aqueous phase was extracted three times with ethyl acetate. The organic phase was combined, 5 g anhydrous sodium sulfate was added, and the mixture was allowed to stand for 30 min, and the filter cake was washed three times with 5 mL of ethyl acetate each time, then the solvent was spun off, and the product was isolated by column chromatography. Detachment: petroleum ether: ether = 98:2), the product was a yellow solid.The melting point was 65-66 C, the yield was 51%, and the weight of the product was 70 mg.
  • 4
  • [ 4028-63-1 ]
  • [ 118994-89-1 ]
  • 2-(2,4,6-trimethylphenylseleno)-1,3-oxazole-5-carboxylic acid ethyl ester [ No CAS ]
YieldReaction ConditionsOperation in experiment
77% With selenium; potassium phosphate; copper(l) chloride; In N,N-dimethyl-formamide; at 140℃; for 24h;Inert atmosphere; In room temperature, 2,4,6-trimethyliodobenzene (12 mmol, 3 equiv), elemental selenium (12 mmol, 3 equiv), ethyl 1,3-oxazol-5-carboxylate (4 mmol, 1 equiv), copper chloride (0.4 mmol) and potassium phosphate (12 mmol, 3 equiv) were added to the reaction tube, then filled with nitrogen, and replaced three times. In a nitrogen reaction environment, then 20 mL of N,N-dimethylformamide reaction solvent was added. Stir at a reaction temperature of 140 C for 24 h. After monitoring the reaction by thin layer chromatography, the reaction mixture was cooled. Then, ethyl acetate was added for dilution, and the diluted solution was transferred to a separatory funnel and extracted with saturated brine. The aqueous phase and the organic phase were separated, and the aqueous phase was extracted three times with ethyl acetate. The organic phases were combined, 25 g of anhydrous sodium sulfate was added, and the mixture was stood still for 30 min. Wash the filter cake 3 times with 50 mL of ethyl acetate each time. Then spin off the solvent, the product was isolated by column chromatography (eluent: petroleum ether: diethyl ether = 98:2), yield 77%, product weight: 1.044 g.
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