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[ CAS No. 10486-61-0 ] {[proInfo.proName]}

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Chemical Structure| 10486-61-0
Chemical Structure| 10486-61-0
Structure of 10486-61-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 10486-61-0 ]

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Product Details of [ 10486-61-0 ]

CAS No. :10486-61-0 MDL No. :MFCD00037901
Formula : C4H3IS Boiling Point : -
Linear Structure Formula :- InChI Key :WGKRMQIQXMJVFZ-UHFFFAOYSA-N
M.W : 210.04 Pubchem ID :66332
Synonyms :

Calculated chemistry of [ 10486-61-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 6
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 37.04
TPSA : 28.24 ?2

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) : -5.71 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.96
Log Po/w (XLOGP3) : 2.63
Log Po/w (WLOGP) : 2.35
Log Po/w (MLOGP) : 2.18
Log Po/w (SILICOS-IT) : 3.69
Consensus Log Po/w : 2.56

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.42
Solubility : 0.0806 mg/ml ; 0.000384 mol/l
Class : Soluble
Log S (Ali) : -2.87
Solubility : 0.281 mg/ml ; 0.00134 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.62
Solubility : 0.5 mg/ml ; 0.00238 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.61

Safety of [ 10486-61-0 ]

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

Application In Synthesis of [ 10486-61-0 ]

* 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 [ 10486-61-0 ]

[ 10486-61-0 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 10486-61-0 ]
  • [ 102664-66-4 ]
  • 1,3,5-tris(phenyl-3-thienylamino)benzene [ No CAS ]
  • 2
  • [ 10486-61-0 ]
  • [ 25015-63-8 ]
  • [ 214360-70-0 ]
  • 3
  • [ 10486-61-0 ]
  • [ 73183-34-3 ]
  • [ 214360-70-0 ]
  • 4
  • [ 10486-61-0 ]
  • [ 2622-63-1 ]
  • 1-methyl-2-[2-(thiophen-3-yl)phenyl]-1H-benzoimidazole [ No CAS ]
YieldReaction ConditionsOperation in experiment
70% With [ruthenium(II)(eta6-1-methyl-4-isopropyl-benzene)(chloride)(mu-chloride)]2; potassium carbonate; triphenylphosphine; In benzene; at 150℃; for 24h;Sealed tube; General procedure: In a 30-mL sealed tube, <strong>[2622-63-1]1-methyl-2-phenylbenzimidazole</strong> (1, 0.25mmol), [RuCl2(p-cymene)]2 (0.0125 mmol), Ph3P (0.075 mmol),K2CO3 (0.50 mmol), and iodoarene (0.25 mmol) were combined inanhydrous benzene (2 mL) under air. The mixture was then stirredat 150 °C for 24 h. The mixture was cooled to r.t., diluted with EtOAc, and filtered through a small pad of Celite. The filtrate was concentrated in vacuo and purified by flash chromatography (silicagel, EtOAc?hexane) to give the analytically pure 2-(biphenyl-2-yl)benzimidazoles.
  • 5
  • [ 10486-61-0 ]
  • [ 1034287-04-1 ]
  • C18H33NOSi2 [ No CAS ]
  • C30H41NOSSi2 [ No CAS ]
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