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[ CAS No. 4494-16-0 ] {[proInfo.proName]}

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Chemical Structure| 4494-16-0
Chemical Structure| 4494-16-0
Structure of 4494-16-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 4494-16-0 ]

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Product Details of [ 4494-16-0 ]

CAS No. :4494-16-0 MDL No. :MFCD23135466
Formula : C18H32O4 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 312.44 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 4494-16-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 22
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.78
Num. rotatable bonds : 16
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 91.71
TPSA : 74.6 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.02 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.52
Log Po/w (XLOGP3) : 5.9
Log Po/w (WLOGP) : 5.17
Log Po/w (MLOGP) : 3.55
Log Po/w (SILICOS-IT) : 4.98
Consensus Log Po/w : 4.62

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 1.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -4.44
Solubility : 0.0114 mg/ml ; 0.0000365 mol/l
Class : Moderately soluble
Log S (Ali) : -7.24
Solubility : 0.000018 mg/ml ; 0.0000000575 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -4.37
Solubility : 0.0134 mg/ml ; 0.0000429 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.07

Safety of [ 4494-16-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 4494-16-0 ]

* 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 [ 4494-16-0 ]

[ 4494-16-0 ] Synthesis Path-Downstream   1~2

  • 1
  • suberin [ No CAS ]
  • [ 4494-16-0 ]
  • [ 3329-38-2 ]
  • C17H32O4 [ No CAS ]
  • [ 69232-68-4 ]
  • [ 506-45-6 ]
  • [ 496-86-6 ]
  • [ 505-56-6 ]
YieldReaction ConditionsOperation in experiment
Air-dried bark was cut in strips, granulated and ground to give a powder having particles of 20 mesh, followed by extraction of said powder for 24 hours with aceton in a Soxhlet apparatus. The remaining solid material was filtered and dried. The solid material (100 g) was refluxed in basic 2-propanol (22 g/0.55 mol NaOH in 1 liter of alcohol) for 1 hour. The solid material was filtered from the solution while still hot. The solution was still refluxed for 15 min. The solution was kept in a freezer at least 24 hours. The precipitate was filtered and dried. The product containing sodium salts of carboxylic acids of suberin was a yellowish powder. EPO <DP n="19"/>Example 2Preparation of suberin acidsThe hydrolysis product of suberin (6 g) obtained in Example 1 was dissolved in water (750 ml) in a bath at about 100 C, followed by cooling the solution. 0.25 M sulphuric acid was added to the solution to adjust the pH of the solution between 2 and 3. The mixture was extracted with diethyl ether (400 + 200 + 200 ml) and dried with sodium sulphate. The solvent was removed by means of a rotary evaporator, followed by drying of the product in vacuum at room temperature. The product contained fatty acids of suberin, the yield thereof being between 84 and 90 %. The product was a yellowish powder.1H NMR (ppm): 1.0-1.6(m) CH2; 2.0 CH2; 2.2(t) CH2CO2; 2.8 CH(O)CH; 3.2 CH(OH)CH(OH); 3.4(t) CH2OH; 3.8 CH(OH); 4.0, 4.2 OH; 5.3 CH=CH; 11.8 OH 13C NMR (ppm): 24-28(5s) CH2; 29(m), 32 CH2; 34 CH2COOH; 37 CH2CH(OH); 56 CH(O)CH; 61 CH2OH; 70 CH(OH); 73 CH(OH)CH(OH); 130 CH=CH; 174 COOHContents of Fatty acid content of suberin is shown in Table 4, by NMR analysis.Table 4. Fatty acids of suberin
  • 2
  • [ 4494-16-0 ]
  • [ 3788-56-5 ]
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