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[ CAS No. 126-86-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 126-86-3
Chemical Structure| 126-86-3
Chemical Structure| 126-86-3
Structure of 126-86-3 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 126-86-3 ]

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Product Details of [ 126-86-3 ]

CAS No. :126-86-3 MDL No. :MFCD00008942
Formula : C14H26O2 Boiling Point : -
Linear Structure Formula :- InChI Key :LXOFYPKXCSULTL-UHFFFAOYSA-N
M.W : 226.36 Pubchem ID :31362
Synonyms :

Calculated chemistry of [ 126-86-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.86
Num. rotatable bonds : 4
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 69.97
TPSA : 40.46 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.74 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.18
Log Po/w (XLOGP3) : 2.74
Log Po/w (WLOGP) : 2.66
Log Po/w (MLOGP) : 2.88
Log Po/w (SILICOS-IT) : 2.9
Consensus Log Po/w : 2.87

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.71
Solubility : 0.446 mg/ml ; 0.00197 mol/l
Class : Soluble
Log S (Ali) : -3.24
Solubility : 0.129 mg/ml ; 0.00057 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.15
Solubility : 1.61 mg/ml ; 0.00711 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 4.76

Safety of [ 126-86-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P501-P260-P264-P280-P314-P337+P313 UN#:N/A
Hazard Statements:H319-H373 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 126-86-3 ]

* 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.

  • Upstream synthesis route of [ 126-86-3 ]
  • Downstream synthetic route of [ 126-86-3 ]

[ 126-86-3 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 108-10-1 ]
  • [ 74-86-2 ]
  • [ 126-86-3 ]
YieldReaction ConditionsOperation in experiment
84.1% With potassium hydroxide In cyclohexane at 40 - 45℃; for 5.5 h; Autoclave; Inert atmosphere The concentrated alkali liquor in Example 1 was dehydrated under reduced pressure to obtain 14 g of a paste.The paste was mixed with 10 g of a novel complex catalyst, 100 g of methyl isobutyl ketone, 40 g of cyclohexane, and 31 g of diethylene glycol divinyl ether distilled in Example 1, and put into a 500-mL autoclave.Replace air with nitrogen, control temperature 40~45°C, pass acetylene into the reaction system for acetylene reaction, keep the system pressure no higher than 0.1MPa,When 11.7 g of acetylene was passed, the pressure of the system was maintained for 10 min and no longer decreased, and the reaction was stopped. At this point, the reaction had been completed for 5.5 h.After cooling down to room temperature, the reaction solution in the autoclave was transferred to a 500 mL beaker and 10 g of deionized water was added to the beaker. The system was divided into two layers.26 g of concentrated lye containing lower lye was separated and transferred to a 250 mL beaker. The organic layer was neutralized with 20percent phosphoric acid solution to pH 6-7. The brine was separated to obtain 190 g of organic phase.The organic phase was transferred to a 250 mL three-necked flask, and 17 g of the semi-finished acetylene glycol product of Example 1 was introduced. 37 g of cyclohexane was distilled out at normal pressure and distilled under reduced pressure.At a vacuum of -0.098 MPa, 1.5 g of a low-boiling substance was obtained at 60C, 31 g of a fore fraction was obtained at 60 to 90C, and 28 g of diethylene glycol divinyl ether was obtained at 90 to 120C.120 g of the acetylene glycol semi-finished product was obtained at 120 to 150° C., and 85.5 g of the acetylene glycol product was collected at 150 to 155° C. The heating was stopped, and the temperature was lowered to room temperature. 2 g of the high-boiling residue was left in the beaker.The yield of finished acetylenic diol (relative to acetylene) was 84.1percent.
Weigh 20g of potassium hydroxide and 200 diethylene glycol divinyl ether in a 500mL three-necked flask, heat to 60°C to stir the reaction, and stop the reaction when potassium hydroxide is completely dissolved.The above-prepared complex catalyst is weighed out by weighing 50 g with 100 g of methyl isobutyl ketone, 50 g of cyclohexane, and put into a 500-mL high-pressure experimental kettle to make a bottom, nitrogen is substituted for air, and the temperature is controlled at 40-45° C.Acetylene was introduced into the reaction system for acetylene reaction to maintain the pressure of the system not higher than 0.1 MPa. When acetylene was introduced to 10.4 g, the pressure of the system was maintained for 10 min and no longer decreased, and the reaction was stopped. At this time, the reaction had been performed for 6 h.After cooling down to room temperature, the reaction solution in the autoclave was transferred to a 500 mL beaker. 10 g of deionized water was added to the beaker, and the system was divided into two layers. The concentrated lye containing 23 g of the lower oxime was separated and transferred to a 250 mL beaker. The organic layer was neutralized to pH 6~7 with a 20percent phosphoric acid solution, and the brine layer was separated to obtain 185 g of an organic phase.The organic phase was transferred to a 250 mL three-necked flask, and 46 g of cyclohexane was distilled off at normal pressure, followed by distillation under reduced pressure. At a pressure of -0.098 MPa, 1 g of a low-boiling substance was obtained at 60C, 18 g of a fore fraction was obtained at 60 to 90C, and 31 g of diethylene glycol divinyl ether was obtained at 90 to 120C.A acetylene glycol semi-finished product of 17 g was obtained at 120 to 150° C., 69 g of acetylene glycol product was collected at 150 to 155° C., heating was stopped, and the temperature was lowered to normal temperature, and 3 g of the high-boiling residue was left in the beaker.The yield of finished acetylenic diol (relative to acetylene) was 76.3percent.
Reference: [1] Patent: CN107963960, 2018, A, . Location in patent: Paragraph 0058; 0059
  • 2
  • [ 108-10-1 ]
  • [ 74-86-2 ]
  • [ 107-54-0 ]
  • [ 126-86-3 ]
Reference: [1] Patent: US2163720, 1937, ,
[2] Patent: US2163720, 1937, ,
  • 3
  • [ 108-10-1 ]
  • [ 107-54-0 ]
  • [ 126-86-3 ]
Reference: [1] Patent: US2163720, 1937, ,
[2] Patent: US2163720, 1937, ,
  • 4
  • [ 107-54-0 ]
  • [ 126-86-3 ]
Reference: [1] Ricerca Scientifica, 1956, vol. 26, p. 1525
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