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[ CAS No. 505-56-6 ] {[proInfo.proName]}

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Chemical Structure| 505-56-6
Chemical Structure| 505-56-6
Structure of 505-56-6 * Storage: {[proInfo.prStorage]}

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Product Details of [ 505-56-6 ]

CAS No. :505-56-6 MDL No. :MFCD00002806
Formula : C22H42O4 Boiling Point : -
Linear Structure Formula :- InChI Key :DGXRZJSPDXZJFG-UHFFFAOYSA-N
M.W : 370.57 Pubchem ID :244872
Synonyms :

Calculated chemistry of [ 505-56-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 26
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.91
Num. rotatable bonds : 21
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 111.41
TPSA : 74.6 ?2

Pharmacokinetics

GI absorption : Low
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) : -2.45 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.38
Log Po/w (XLOGP3) : 8.61
Log Po/w (WLOGP) : 6.96
Log Po/w (MLOGP) : 4.55
Log Po/w (SILICOS-IT) : 6.91
Consensus Log Po/w : 6.28

Druglikeness

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

Water Solubility

Log S (ESOL) : -6.18
Solubility : 0.000247 mg/ml ; 0.000000667 mol/l
Class : Poorly soluble
Log S (Ali) : -10.05
Solubility : 0.0000000328 mg/ml ; 0.0000000001 mol/l
Class : Insoluble
Log S (SILICOS-IT) : -6.67
Solubility : 0.0000794 mg/ml ; 0.000000214 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 3.0

Safety of [ 505-56-6 ]

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 [ 505-56-6 ]

* 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 [ 505-56-6 ]

[ 505-56-6 ] Synthesis Path-Downstream   1~1

  • 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
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