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[ CAS No. 17773-10-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 17773-10-3
Chemical Structure| 17773-10-3
Structure of 17773-10-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 17773-10-3 ]

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Product Details of [ 17773-10-3 ]

CAS No. :17773-10-3 MDL No. :MFCD00011900
Formula : C5H14INO Boiling Point : No data available
Linear Structure Formula :- InChI Key :FNPBHXSBDADRBT-UHFFFAOYSA-M
M.W : 231.08 Pubchem ID :87300
Synonyms :
Chemical Name :Choline Iodide

Calculated chemistry of [ 17773-10-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 43.71
TPSA : 20.23 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.38 cm/s

Lipophilicity

Log Po/w (iLOGP) : -1.46
Log Po/w (XLOGP3) : 0.46
Log Po/w (WLOGP) : -3.31
Log Po/w (MLOGP) : -2.73
Log Po/w (SILICOS-IT) : -0.57
Consensus Log Po/w : -1.52

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.43
Solubility : 8.58 mg/ml ; 0.0371 mol/l
Class : Very soluble
Log S (Ali) : -0.45
Solubility : 81.4 mg/ml ; 0.352 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.26
Solubility : 12.7 mg/ml ; 0.0551 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.04

Safety of [ 17773-10-3 ]

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

Application In Synthesis of [ 17773-10-3 ]

* 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 [ 17773-10-3 ]

[ 17773-10-3 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 2260-50-6 ]
  • [ 17773-10-3 ]
YieldReaction ConditionsOperation in experiment
With pillar[5]arene; acetylcholinesterase; at 37℃; for 1.5h; The hydrolysis percentageof G2 in the absence and presence ofWP5 by culturing with AChE at 37 °Cfor different times was monitored by 1H NMR experiments. Theconcentrations of G2, WP5 and AChE were 30 mM, 30 mM and 1 U/ml, respectively. The accuratehydrolysis percentage could be determined by calculating the peak area ratio ofthe protons on choline iodide (G1)and <strong>[2260-50-6]acetylcholine iodide</strong> (G2)
  • 2
  • [ 17773-10-3 ]
  • [ 13730-98-8 ]
  • [ 1428785-37-8 ]
  • 3
  • [ 1634-34-0 ]
  • [ 17773-10-3 ]
  • [ 2260-50-6 ]
YieldReaction ConditionsOperation in experiment
93% at 65℃; for 2.0h; Add 3 mol of 3,5-dihydroxy-4-acetyltoluene and 5 mol of iodocholine to the reaction vessel to control the stirring speed.130rpm, raise the temperature to 65 ° C, maintain the temperature and continue to stir until completely dissolved, let stand for 120min, reduce the solution temperatureThe crystal was precipitated to 15 ° C, filtered, and the crystal was washed with a cyclohexane solution having a mass fraction of 85percent, and the mass fraction was 90percent.The toluene solution was washed, and the anhydrous potassium carbonate dehydrating agent was dehydrated to obtain 761.67 g of the finished iodoacetylcholine, and the yield was 93percent
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