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[ CAS No. 626-62-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 626-62-0
Chemical Structure| 626-62-0
Structure of 626-62-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 626-62-0 ]

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Product Citations

Product Details of [ 626-62-0 ]

CAS No. :626-62-0 MDL No. :MFCD00003826
Formula : C6H11I Boiling Point : -
Linear Structure Formula :- InChI Key :FUCOMWZKWIEKRK-UHFFFAOYSA-N
M.W : 210.06 Pubchem ID :12289
Synonyms :

Calculated chemistry of [ 626-62-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 41.8
TPSA : 0.0 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.87 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.24
Log Po/w (XLOGP3) : 3.82
Log Po/w (WLOGP) : 2.75
Log Po/w (MLOGP) : 2.9
Log Po/w (SILICOS-IT) : 3.04
Consensus Log Po/w : 2.95

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.55
Solubility : 0.0593 mg/ml ; 0.000283 mol/l
Class : Soluble
Log S (Ali) : -3.52
Solubility : 0.0641 mg/ml ; 0.000305 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.27
Solubility : 1.12 mg/ml ; 0.00533 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.73

Safety of [ 626-62-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P301+P312-P302+P352-P304+P340-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 626-62-0 ]

* 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 [ 626-62-0 ]

[ 626-62-0 ] Synthesis Path-Downstream   1~6

  • 1
  • [ 626-62-0 ]
  • [ 211244-81-4 ]
  • [ 211245-79-3 ]
  • 2
  • [ 446065-11-8 ]
  • [ 626-62-0 ]
  • 3
  • [ 2243-82-5 ]
  • [ 626-62-0 ]
  • [ 82740-60-1 ]
  • 4
  • [ 626-62-0 ]
  • [ 612845-44-0 ]
  • 5-cyclohexyl-2-ethoxypyridine [ No CAS ]
  • 5
  • [ 626-62-0 ]
  • [ 939-57-1 ]
  • trans-β-cyclohexyl-2-methylstyrene [ No CAS ]
  • 6
  • [ 13781-53-8 ]
  • [ 626-62-0 ]
  • [ 55504-22-8 ]
YieldReaction ConditionsOperation in experiment
A solution of 3-thiopheneacetonitrile (1 mL, 9.4 mmol) in THF (40 mL) was cooled for 15 minutes in a -78 C acetone/dry ice bath before a 1 M solution of NaHMDS in THF (9.4 mL, 9.4 mmol) was slowly added. The resulting solution was stirred 45 minutes before iodocyclohexane (1.5 mL, 1 1.6 mmol) was added to the dark orange solution. The reaction was stirred 10 minutes before allowing to warm to 0 C. After 1 hr. at this temperature the reaction was quenched with saturated aqueous ammonium chloride and diluted with water and ethyl acetate. The layers were separated, and the aqueous layer extracted 3 x ethyl acetate. The combined organic extracts were washed with brine, dried over sodium sulfate, filtered, and concentrated. The crude product was purified by silica gel chromatography using 0-15% ethyl acetate in hexanes gradient to afford the titled product 2-cyclohexyl-2-<strong>[13781-53-8](thiophen-3-yl)acetonitrile</strong>.
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Technical Information

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Related Functional Groups of
[ 626-62-0 ]

Aliphatic Cyclic Hydrocarbons

Chemical Structure| 5469-33-0

[ 5469-33-0 ]

(Iodomethyl)cyclohexane

Similarity: 0.69

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