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[ CAS No. 1117-86-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1117-86-8
Chemical Structure| 1117-86-8
Structure of 1117-86-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1117-86-8 ]

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Product Details of [ 1117-86-8 ]

CAS No. :1117-86-8 MDL No. :MFCD00010738
Formula : C8H18O2 Boiling Point : -
Linear Structure Formula :- InChI Key :AEIJTFQOBWATKX-UHFFFAOYSA-N
M.W : 146.23 Pubchem ID :14231
Synonyms :

Calculated chemistry of [ 1117-86-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 6
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 42.89
TPSA : 40.46 ?2

Pharmacokinetics

GI absorption : High
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) : -5.88 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.08
Log Po/w (XLOGP3) : 1.85
Log Po/w (WLOGP) : 1.31
Log Po/w (MLOGP) : 1.29
Log Po/w (SILICOS-IT) : 1.45
Consensus Log Po/w : 1.6

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.52
Solubility : 4.46 mg/ml ; 0.0305 mol/l
Class : Very soluble
Log S (Ali) : -2.32
Solubility : 0.699 mg/ml ; 0.00478 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.57
Solubility : 3.91 mg/ml ; 0.0267 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.13

Safety of [ 1117-86-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338-P337+P313 UN#:N/A
Hazard Statements:H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1117-86-8 ]

* 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 [ 1117-86-8 ]

[ 1117-86-8 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 51792-34-8 ]
  • [ 1117-86-8 ]
  • 2-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxine [ No CAS ]
YieldReaction ConditionsOperation in experiment
53.5% With toluene-4-sulfonic acid; In toluene; for 30h;Reflux; 5 g (34.68 mmol) of <strong>[51792-34-8]3,4-dimethoxythiophene</strong> (compound (1)), 5.6 g (38.15 mmol) of 1,2-octanediol, 99 mg (0.52 mmol) of p-toluenesulfonic acid monohydrate was added to 48 m of toluene and refluxed for 30 hours. After cooling to room temperature, the mixture was extracted 2 to 3 times with ether. It was then washed several times with 5% sodium hydroxide solution and distilled water, and water was removed with sodium sulfate (Na2SO4). After the solvent was removed, the silica gel column was purified to obtain 4.2 g of the compound (2) (yield: 53.5%).
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