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[ CAS No. 542-52-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 542-52-9
Chemical Structure| 542-52-9
Structure of 542-52-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 542-52-9 ]

CAS No. :542-52-9 MDL No. :MFCD00043938
Formula : C9H18O3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :QLVWOKQMDLQXNN-UHFFFAOYSA-N
M.W : 174.24 Pubchem ID :68333
Synonyms :

Calculated chemistry of [ 542-52-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.89
Num. rotatable bonds : 8
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 48.14
TPSA : 35.53 ?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) : -5.22 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.13
Log Po/w (XLOGP3) : 3.02
Log Po/w (WLOGP) : 2.74
Log Po/w (MLOGP) : 1.8
Log Po/w (SILICOS-IT) : 1.97
Consensus Log Po/w : 2.53

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.29
Solubility : 0.884 mg/ml ; 0.00507 mol/l
Class : Soluble
Log S (Ali) : -3.43
Solubility : 0.0646 mg/ml ; 0.000371 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.51
Solubility : 0.54 mg/ml ; 0.0031 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.23

Safety of [ 542-52-9 ]

Signal Word:Warning Class:
Precautionary Statements:P273-P305+P351+P338 UN#:
Hazard Statements:H315-H319-H412 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 542-52-9 ]

* 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 [ 542-52-9 ]

[ 542-52-9 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 126-33-0 ]
  • [ 71-36-3 ]
  • [ 542-52-9 ]
YieldReaction ConditionsOperation in experiment
89.4% In N,N-dimethyl-formamide; at 190℃; under 1125.11 Torr; for 70h; Preparation of catalysts: Cu(NO3)2.3H2O, Zn(NO3)2.6H2O, Al(NO3)3.9H2O: 190.3g, 330.5g, 198.6g were respectively weighed out and 0.7 mol/L aqueous solutions were respectively prepared and mixed to obtain mother liquors. ; Weigh 285.4g Na2CO3 dubbingA 0.7 mol/L aqueous solution was added dropwise to the mother liquor, the precipitate was filtered, dried at 120 C., pulverized to 200 mesh, calcined at 450 C., and then graphite-bearing was added to form a Phi3*3Cu-Zn-Al catalyst. The weight ratio of the catalyst was determined. It is: CuO:ZnO:Al2O3=35%:50%:15%.The molar ratio of <strong>[126-33-0]<strong>[126-33-0]sulfolan</strong>e</strong>, dimethylformamide, urea, and n-butanol is 1:3:1:5, and the reaction material solution is prepared. The catalyst loading is 40 ml.The reaction is carried out in a continuous flow fixed bed with a liquid space velocity of 1.5 h-1.CO2 airspeed is 1400h-1, reaction temperature is 190C, reaction pressure is 0.15MPa,Reaction time 70h. The urea conversion was 98.6% and the dibutyl carbonate yield was 89.4%.
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