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[ CAS No. 626-00-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 626-00-6
Chemical Structure| 626-00-6
Structure of 626-00-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 626-00-6 ]

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Product Details of [ 626-00-6 ]

CAS No. :626-00-6 MDL No. :MFCD00041731
Formula : C6H4I2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :SFPQFQUXAJOWNF-UHFFFAOYSA-N
M.W : 329.91 Pubchem ID :12270
Synonyms :

Calculated chemistry of [ 626-00-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 51.88
TPSA : 0.0 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.41 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.32
Log Po/w (XLOGP3) : 4.09
Log Po/w (WLOGP) : 2.9
Log Po/w (MLOGP) : 4.1
Log Po/w (SILICOS-IT) : 3.83
Consensus Log Po/w : 3.45

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.02
Solubility : 0.00317 mg/ml ; 0.00000961 mol/l
Class : Moderately soluble
Log S (Ali) : -3.8
Solubility : 0.0528 mg/ml ; 0.00016 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.27
Solubility : 0.0177 mg/ml ; 0.0000537 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.41

Safety of [ 626-00-6 ]

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

Application In Synthesis of [ 626-00-6 ]

* 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 [ 626-00-6 ]

[ 626-00-6 ] Synthesis Path-Downstream   1~13

  • 1
  • [ 688-74-4 ]
  • [ 626-00-6 ]
  • [ 221037-98-5 ]
  • 2
  • [ 626-39-1 ]
  • [ 626-00-6 ]
  • [ 626-44-8 ]
  • [ 149428-64-8 ]
  • 3
  • [ 626-44-8 ]
  • [ 106-95-6 ]
  • [ 626-00-6 ]
  • [ 528577-29-9 ]
  • 4
  • [ 22929-52-8 ]
  • [ 626-00-6 ]
  • 3-(3-iodophenyl)tetrahydrofuran-3-ol [ No CAS ]
YieldReaction ConditionsOperation in experiment
76% Step A: A solution of 1,3-diiodobenzene (3.0 g, 9.09 mmol) in dry THF (40 mL) was cooled to -78° C. under a nitrogen before addition of n-butyl lithium (1.6 M in hexane, 5.6 mL, 9.09 mmol) dropwise over 10 min. The reaction mixture was stirred for 30 min and then a solution of <strong>[22929-52-8]dihydrofuran-3(2H)-one</strong> (782 mg, 9.09 mmol) in THF (3 mL) added over 5 min. The reaction mixture was stirred for 1 h at -78° C. then poured into saturated NH4Cl solution. The mixture was extracted with ethyl acetate and the organic layer dried over Na2SO4 and concentrated in vacuo. The residue was purified by flash column chromatography (SiO2, 9:1 hexanes/ethyl acetate) to give 3-(3-iodophenyl)tetrahydrofuran-3-ol (2.0 g, 76percent) as a colorless liquid: 1H NMR (CDCl3, 300 MHz) delta 7.87 (t, J=1.8 Hz, 1H), 7.64 (td, J=7.8 Hz, 1H), 7.45 (td, J=7.8 Hz, 1H), 7.10 (t, J=8.1 Hz, 1H), 4.26-4.06 (m, 2H), 3.98-3.82 (m, 2H), 2.46-2.32 (m, 1H), 2.30-2.21 (m, 1H).
  • 5
  • [ 626-00-6 ]
  • [ 221037-98-5 ]
  • [ 1426243-61-9 ]
  • 6
  • [ 626-00-6 ]
  • [ 221037-98-5 ]
  • [ 1426251-79-7 ]
  • 7
  • [ 10386-27-3 ]
  • [ 626-00-6 ]
  • [ 1445904-50-6 ]
  • 8
  • [ 870774-25-7 ]
  • [ 626-00-6 ]
  • 4,4''-dinaphthalen-1-yl[1,1';3',1'']terphenyl [ No CAS ]
YieldReaction ConditionsOperation in experiment
66% With potassium carbonate; triphenylphosphine; palladium dichloride; at 70℃; for 24h;Sealed tube; General procedure: A mixture of dihaloarene (0.4 mmol), arylboronicacid (0.4 mmol), K2CO3 (0.8 mmol), PdCl2 (7 mol %),PPh3 (15 mol %), and PEG-400 (2 mL) in a sealed tubewas stirred in air at 70C for the desired time until completeconsumption of starting material as monitored byTLC. After that the mixture was poured into ethyl acetate,then washed with water, extracted with ethyl acetate, driedby anhydrous Na2SO4, then fi ltered and evaporated undervacuum, the residue was purifi ed by fl ash column chromatography(petroleum ether or petroleum ether/ethylacetate) to afford the corresponding coupling products
  • 9
  • [ 626-00-6 ]
  • [ 1255308-97-4 ]
  • 1,3-bis(5H-benzo[4,5]thieno[3,2-c]carbazol-5-yl)benzene [ No CAS ]
YieldReaction ConditionsOperation in experiment
40% General procedure: 5H-benzofuro[3,2-c]carbazole (5.00 g, 19.43 mmol), 1,3-diiodobenzene (3.05 g, 9.25 mmol), copper(I) iodide (0.18 g,0.93 mmol), and tripotassium phosphate (4.32 g, 20.36 mmol) weredissolved in 1,4-dioxane (80 mL) and then added to the flask. Afterstirring for 1 h at room temperature under a nitrogen atmosphere, a(±)-trans-1,2-cyclohexanediamine (0.11 g, 0.93 mmol) was added.The reaction mixturewas stirred for 48 h at 100 C, and the reactionwas quenched with toluene (300 mL). The solvent was removed byrotary evaporation, and the crude product was washed with water.Impurities were removed by column chromatography on silica gelusing dichloromethane/n-hexane. Additionally, BFCz was purifiedby sublimation under a vacuum. As a result, the title compoundwasobtained as a white powder. The results are as follows:
  • 10
  • [ 626-00-6 ]
  • [ 24078-12-4 ]
  • 2,2'-(1,3-phenylenebis(methylene))bis(4-bromobenzaldehyde) [ No CAS ]
  • 11
  • [ 626-00-6 ]
  • [ 5779-93-1 ]
  • 2,2'-(1,3-phenylenebis(methylene))bis(3-methylbenzaldehyde) [ No CAS ]
  • 12
  • [ 626-00-6 ]
  • [ 870119-58-7 ]
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