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[ CAS No. 3391-86-4 ] {[proInfo.proName]}

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Chemical Structure| 3391-86-4
Chemical Structure| 3391-86-4
Structure of 3391-86-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 3391-86-4 ]

CAS No. :3391-86-4 MDL No. :MFCD00004589
Formula : C8H16O Boiling Point : -
Linear Structure Formula :CH2CHCH(C5H11)OH InChI Key :VSMOENVRRABVKN-UHFFFAOYSA-N
M.W : 128.21 Pubchem ID :18827
Synonyms :

Calculated chemistry of [ 3391-86-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.75
Num. rotatable bonds : 5
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 41.26
TPSA : 20.23 ?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) : -5.27 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.33
Log Po/w (XLOGP3) : 2.55
Log Po/w (WLOGP) : 2.11
Log Po/w (MLOGP) : 2.07
Log Po/w (SILICOS-IT) : 1.96
Consensus Log Po/w : 2.21

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.91
Solubility : 1.57 mg/ml ; 0.0123 mol/l
Class : Very soluble
Log S (Ali) : -2.62
Solubility : 0.306 mg/ml ; 0.00239 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.77
Solubility : 2.2 mg/ml ; 0.0171 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.15

Safety of [ 3391-86-4 ]

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 [ 3391-86-4 ]

* 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 [ 3391-86-4 ]

[ 3391-86-4 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 221044-05-9 ]
  • [ 3391-86-4 ]
  • 1-[1-(pyrimidin-2-yl)-1H-indol-2-yl]octan-3-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
89% With silver hexafluoroantimonate; dichloro(pentamethylcyclopentadienyl)rhodium (III) dimer; In water; at 80℃; for 12h;Schlenk technique; Green chemistry; General procedure: Heterocycles 1 (0.2mmol, 1.0 equiv), allylic alcohols 2 (0.4 mmol, 2.0 equiv), [Cp*RhCl2]2 (2.5mol %), AgSbF6 (0.02mmol, 10mol %) and H2O (2mL) were charged into a Schlenk tube under air. The reaction mixture was stirred for 12hat 80C. After the reaction was complete, the mixture was extracted with CH2Cl2 three times. The combined organic layer was dried with anhydrous Na2SO4 and evaporated in vacuum. The crude product was purified by flash chromatography on silica gel using hexane/ethyl acetate as the eluent to give the pure product 3.
89% With silver hexafluoroantimonate; at 20℃; for 24h; To the polyethylene glycol-400 catalytic system obtained in Example 10 was added 1 mmol of N-pyrimidine indole and 2 mmol of 1-octen-3-ol,Stir at room temperature for 24 hours, monitor the progress of the reaction by TLC,After the reaction is complete, extract with ether three times,The obtained polyethylene glycol-400 catalytic system is reused,Put into the next experiment, combine the ether solution and concentrate, and separate it by column chromatography to obtain 287mg of light yellow oily liquid.The yield is 89%, the structural formula of the resulting product is as follows,The obtained polyethylene glycol-400 catalytic system was reused and put into the next experiment:
  • 2
  • [ 3391-86-4 ]
  • [ 551-11-1 ]
  • 3
  • [ 3391-86-4 ]
  • [ 551-11-1 ]
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