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[ CAS No. 623-65-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Type HazMat fee for 500 gram (Estimated)
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Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
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Chemical Structure| 623-65-4
Chemical Structure| 623-65-4
Structure of 623-65-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 623-65-4 ]

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Product Citations

Product Details of [ 623-65-4 ]

CAS No. :623-65-4 MDL No. :MFCD00008992
Formula : C32H62O3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :QWZBEFCPZJWDKC-UHFFFAOYSA-N
M.W : 494.83 Pubchem ID :69339
Synonyms :

Calculated chemistry of [ 623-65-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 35
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.94
Num. rotatable bonds : 30
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 157.42
TPSA : 43.37 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : 1.01 cm/s

Lipophilicity

Log Po/w (iLOGP) : 7.88
Log Po/w (XLOGP3) : 14.55
Log Po/w (WLOGP) : 11.02
Log Po/w (MLOGP) : 7.0
Log Po/w (SILICOS-IT) : 12.03
Consensus Log Po/w : 10.5

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -10.09
Solubility : 0.0000000398 mg/ml ; 0.0000000001 mol/l
Class : Insoluble
Log S (Ali) : -15.56
Solubility : 0.0 mg/ml ; 2.75e-16 mol/l
Class : Insoluble
Log S (SILICOS-IT) : -11.45
Solubility : 0.0000000017 mg/ml ; 0.0 mol/l
Class : Insoluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 4.6

Safety of [ 623-65-4 ]

Signal Word:Danger Class:8
Precautionary Statements:P280-P305+P351+P338-P310 UN#:3261
Hazard Statements:H314 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 623-65-4 ]

* 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 [ 623-65-4 ]

[ 623-65-4 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 623-65-4 ]
  • [ 770-05-8 ]
  • hexadecanoic acid 2-hexadecanoylamino-1-(4-hexadecanoyloxy-phenyl)-ethyl ester [ No CAS ]
  • 2
  • [ 623-65-4 ]
  • [ 68-26-8 ]
  • [ 79-81-2 ]
YieldReaction ConditionsOperation in experiment
97.62% With aluminum oxide; In Petroleum ether; at 40℃; for 2.0h; (59.5 g, 0.12 mol) of palmitic anhydride was charged to a solution of (28.6 g, 0.1 mol) of vitamin A alcohol and 240 g of petroleum ether, heated slowly to 40C in a water bath, and 4.29 g of activated 200 mesh of basic alumina was added. Insulation reaction 2 hours, liquid tracking detection of vitamin A residual alcohol ? 0.3% to stop the antiShould, filter out the basic alumina, -12 cold treatment, filter residue, the filtrate for dissolution, obtainedLight yellow oily liquid product (51.2 g, 97.62% molar yield). The HPLC analysis of the product was in accordance with the standard. The product was analyzed by USP28. The biological titer was 1.781 million IU / g and the content was 98.3%.
  • 3
  • [ 623-65-4 ]
  • [ 57-10-3 ]
  • [ 50-81-7 ]
  • [ 137-66-6 ]
YieldReaction ConditionsOperation in experiment
91.3% (1)500g of concentrated sulfuric acid was added to the three-necked flask, add 50g of palmitic acid, stirring to dissolve Solution in concentrated sulfuric acid was added 50gL- ascorbic acid, 18 C reaction 15h; (2)50g palmitic anhydride was added to the reaction mixture, the temperature was raised to 28 C, the reaction 20h, then After adding 10g of activated carbon and stirred for 15min; (3)The step (2) in the resulting mixture is added to 1250ml10 C cold water, filtered The filter cake is too crude, the crude product was rinsed with 100ml water, then washed with water after the crude product was dissolved in 750ml of butyl acetate, 50 C incubation decolorization 30min. Filtered and allowed to stand, stratification, the upper organic layer (Product containing layer) 50 C, washed twice with water, water per 500ml. After washing to the water layer, The organic layer was distilled off under reduced pressure to 400ml of butyl acetate, allowed to stand for cooling to 15 C, the solid was filtered off with 50ml The resulting solid was rinsed with ethyl acetate, drained, placed in a vacuum drying oven at 50 C. L-ascorbic acid-6-palmitate was obtained as a white flake with a purity of 98. 1% and a yield of 91.3%.
  • 4
  • [ 623-65-4 ]
  • [ 108-24-7 ]
  • [ 137-66-6 ]
  • 2,5-di-O-acetyl-3,6-di-O-hexadecanoyl-L-ascorbic acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
0.47 g Under argon atmosphere, 10 mL of DMSO was added to 3.00 g of 6-O-palmitoyl L-ascorbic acid and stirred, 1.61 g of triethylamine and 1.63 g of acetic anhydride were added while stirring, and the mixture was heated to 60 C. and stirred for 8 hours After that, it was extracted with ethyl acetate and washed with water. The extract was dried over anhydrous sodium sulfate, concentrated under reduced pressure, and the obtained residue was subjected to silica gel column chromatography. Elution was performed with chloroform / methanol / water mixture (chloroform / methanol / water = 30/3 / 0.3 ? 10/3 / 0.3) and concentrated under reduced pressure to give 1.18 g of the first product (The step of obtaining the first product is referred to as reaction step 1).Triethylamine (0.26 g) and palmitic anhydride (1.29 g) were added while stirring, and the mixture was warmed to 60 C. and stirred for 3 hours , Extracted with ethyl acetate and washed with water. The extract was dried over anhydrous sodium sulfate, concentrated under reduced pressure, and the obtained residue was subjected to silica gel chromatography. Eluted with hexane / ethyl acetate mixture (hexane / ethyl acetate = 5/1 ? 1/1 ? 1/5) and concentrated under reduced pressure to give 0.47 g of the second product (first The step of obtaining the second product from the product is referred to as reaction step 2).
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