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[ CAS No. 22282-62-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 22282-62-8
Chemical Structure| 22282-62-8
Structure of 22282-62-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 22282-62-8 ]

CAS No. :22282-62-8 MDL No. :MFCD11656389
Formula : C6H6IN Boiling Point : -
Linear Structure Formula :- InChI Key :XOODLNRDHSTOQJ-UHFFFAOYSA-N
M.W :219.02 Pubchem ID :11736116
Synonyms :

Calculated chemistry of [ 22282-62-8 ]

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 41.92
TPSA : 12.89 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) : -6.29 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.91
Log Po/w (XLOGP3) : 1.9
Log Po/w (WLOGP) : 1.99
Log Po/w (MLOGP) : 1.75
Log Po/w (SILICOS-IT) : 2.82
Consensus Log Po/w : 2.07

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.95
Solubility : 0.246 mg/ml ; 0.00112 mol/l
Class : Soluble
Log S (Ali) : -1.79
Solubility : 3.52 mg/ml ; 0.0161 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.37
Solubility : 0.0936 mg/ml ; 0.000428 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.04

Safety of [ 22282-62-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 22282-62-8 ]

* 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.

  • Downstream synthetic route of [ 22282-62-8 ]

[ 22282-62-8 ] Synthesis Path-Downstream   1~14

  • 2
  • [ 6457-37-0 ]
  • [ 22282-62-8 ]
  • 3
  • [ 22282-62-8 ]
  • [ 1066-54-2 ]
  • [ 872428-46-1 ]
  • 4
  • [ 22282-62-8 ]
  • [ 30413-61-7 ]
  • 5
  • [ 22282-62-8 ]
  • [ 1448017-07-9 ]
  • 6
  • [ 22282-62-8 ]
  • [ 1448017-12-6 ]
  • 7
  • [ 22282-62-8 ]
  • 5,5'-dimethyl-2,2'-(3-vinylbenzene-1,2-diyl)-1,1'-methylenedipyridinium dibromide [ No CAS ]
  • 8
  • [ 22282-62-8 ]
  • 5,5'-dimethyl-2,2'-(3-vinylbenzene-1,2-diyl)-1,1'-methylenedipyridinium diiodide [ No CAS ]
  • 9
  • [ 3510-66-5 ]
  • [ 22282-62-8 ]
YieldReaction ConditionsOperation in experiment
97% With copper(l) iodide; sodium iodide; N,N`-dimethylethylenediamine; In 1,4-dioxane; at 110℃; for 18h;Inert atmosphere; Schlenk technique; Aromatic Finkelstein Reaction; General ProcedureThe reaction was carried out under argon using standard Schlenktechniques due to the moisture and oxygen sensitivity of the copper(I) iodide. A two-neck pear-shaped flask equipped with a refluxcondenser was charged with the (het)aryl bromide starting material,NaI (2 equiv per bromine to exchange), and CuI (5 mol% per bromineto exchange). N,N?-Dimethylethylenediamine (L1) or N,N?-dimethyl-1,2-cyclohexanediamine (L2) (10 mol% per bromine toexchange) and anhydrous 1,4-dioxane (0.5 mL per 1 mmol NaI)were added. The resulting suspension was heated to 110 C for 18h. After cooling to r.t., the mixture was poured into aq 25% NH3 solution.The blue solution was diluted to a doubled volume with H2Oand was extracted three times with CH2Cl2. In the case of the 2,2?-bipyridines, the combined organic phases were additionally washedwith aq EDTA solution. Otherwise, the combined organic phaseswere solely washed with brine and dried with MgSO4. The solventwas removed under reduced pressure to give the desired product inpure form. If needed, the crude product can be purified by columnchromatography or recrystallization.
  • 10
  • [ 14221-01-3 ]
  • [ 22282-62-8 ]
  • C42H36INP2Pd [ No CAS ]
  • 11
  • [ 1404559-33-6 ]
  • [ 22282-62-8 ]
  • 3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-(5-methylpyridin-2-yl)iso-indolin-1-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
57% With potassium phosphate; copper(l) iodide; In toluene; at 100℃; for 24h;Inert atmosphere; Schlenk technique; General procedure: A Schlenk tube was charged with CuI (0.5 equiv.) and K3PO4(2 equiv.), evacuated and backfilled with nitrogen N,N-dimethyl-ethylene-diamine (0.4 equiv.), 5 substituted2-iodopyridine (1.1 equiv.), and isoindolinone 6 (1 equiv.) dissolved in toluene (1 mL) were added under anitrogen atmosphere. The reaction mixture was heated at 80 C for 24 h(reaction monitored by TLC). The resulting pale-brown suspension was cooled toroom temperature. After removing the solvent, the residues were separated bychromatography on silica gel (CH2Cl2/MeOH9.9:0.1) to afford the desiredcompounds.
  • 12
  • [ 1603-41-4 ]
  • [ 22282-62-8 ]
  • 13
  • [ 22282-62-8 ]
  • (Z)-2-chloro-N-((Z)-4-((5-methylpyridin-2-yl)methylene)-1,3-oxathiolan-2-ylidene)aniline [ No CAS ]
  • 14
  • [ 107-19-7 ]
  • [ 22282-62-8 ]
  • [ 1276126-90-9 ]
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