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[ CAS No. 624-38-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 624-38-4
Chemical Structure| 624-38-4
Structure of 624-38-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 624-38-4 ]

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Product Details of [ 624-38-4 ]

CAS No. :624-38-4 MDL No. :MFCD00001054
Formula : C6H4I2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :LFMWZTSOMGDDJU-UHFFFAOYSA-N
M.W : 329.90 Pubchem ID :12208
Synonyms :

Calculated chemistry of [ 624-38-4 ]      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) : -5.39 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.32
Log Po/w (XLOGP3) : 4.11
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) : -5.03
Solubility : 0.00308 mg/ml ; 0.00000934 mol/l
Class : Moderately soluble
Log S (Ali) : -3.82
Solubility : 0.0504 mg/ml ; 0.000153 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 : 2.31

Safety of [ 624-38-4 ]

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

Application In Synthesis of [ 624-38-4 ]

* 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 [ 624-38-4 ]

[ 624-38-4 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 624-38-4 ]
  • [ 4151-80-8 ]
  • 2
  • [ 109-72-8 ]
  • [ 624-38-4 ]
  • [ 1571-86-4 ]
  • [ 20651-67-6 ]
  • 3
  • [ 624-38-4 ]
  • [ 5572-94-1 ]
  • 4
  • [ 1273-73-0 ]
  • [ 624-38-4 ]
  • [ 56712-08-4 ]
  • 5
  • [ 624-38-4 ]
  • [ 97963-62-7 ]
  • [ 1312711-65-1 ]
YieldReaction ConditionsOperation in experiment
89% With copper(l) iodide; 1,10-Phenanthroline; potassium carbonate; In N,N-dimethyl-formamide; at 140℃; for 24h; General procedure: CuI (0.05 equiv), 1,10-phenanthroline (0.1 equiv) and K2CO3 (2 equiv) were placed in an oven-dried screw-capped test tube with Teflon-lined septum that was filled with nitrogen. About 2.5 mL of dry DMF was then added at room temperature. Now the corresponding aryl iodide (1.0 mmol) was added followed by MBI or FMBI (1.0 equiv) and the tube was placed in the preheated oil bath at 140 C and the reaction mixture was magnetically stirred for 22 h. After complete disappearance of iodobenzene (the progress of the reaction was followed by TLC), the reaction mixture was allowed to cool to room temperature. Then water was added and the reaction mixture was extracted with ethyl acetate. After removal of the solvent in vacuum, the crude residue was purified by column chromatography.5- (or 6-) (Difluoromethoxy)-2-(phenylsulfanyl)-1H-benzimidazole (1).
  • 6
  • [ 624-38-4 ]
  • [ 163520-14-7 ]
  • [ 1256569-15-9 ]
  • 7
  • [ 624-38-4 ]
  • [ 38136-70-8 ]
  • [ 1454306-39-8 ]
  • C22H21N3O2 [ No CAS ]
  • C38H36N6O4 [ No CAS ]
  • 8
  • [ 109-11-5 ]
  • [ 624-38-4 ]
  • 4-(4-iodophenyl)-3-morpholinone [ No CAS ]
YieldReaction ConditionsOperation in experiment
66.4% With copper(l) iodide; potassium carbonate; N,N`-dimethylethylenediamine; In dimethyl sulfoxide; at 120℃; for 10h;Inert atmosphere; Sealed tube; To the tube was added 1,4-diiodobenzene (2 g, 6.06 mmol)Morpholine-3-one (700 mg, 6.92 mmol), potassium carbonate (2.5 g, 18.1 mmol), cuprous iodide (230 mg, 1.21 mmol), N1, N2-dimethylethylenediamine(110 [mu] L, 1.21 mmol) and dimethylsulfoxide (6 mL). The mixture was heated to 120 C and stirred for 10 hours under a nitrogen atmosphere. The mixture was cooled to room temperature, quenched by addition of water (20 mL), extracted with dichloromethane (15 mL x 3) and dried over anhydrous sodium sulfate. The crude product was purified by column chromatography (petroleum ether / ethyl acetate (v / v) = 1/5) to give a white solid (1.22 g, 66.4%).
  • 9
  • [ 624-38-4 ]
  • [ 2914-69-4 ]
  • C14H14O2 [ No CAS ]
  • 10
  • [ 624-38-4 ]
  • [ 24078-12-4 ]
  • 2,2'-(1,4-phenylenebis(methylene))bis(4-bromobenzaldehyde) [ No CAS ]
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[ 624-38-4 ]

Chemical Structure| 1246817-17-3

A1267778[ 1246817-17-3 ]

1,4-Diiodobenzene-13C6

Reason: Stable Isotope

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