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[ CAS No. 28319-77-9 ] {[proInfo.proName]}

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Chemical Structure| 28319-77-9
Chemical Structure| 28319-77-9
Structure of 28319-77-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 28319-77-9 ]

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Product Details of [ 28319-77-9 ]

CAS No. :28319-77-9 MDL No. :MFCD00063544
Formula : C8H20NO6P Boiling Point : -
Linear Structure Formula :- InChI Key :SUHOQUVVVLNYQR-MRVPVSSYSA-N
M.W : 257.22 Pubchem ID :657272
Synonyms :
Choline Alfoscerate;Alpha-GPC;L-Alpha glycerylphosphorylcholine;sn-glycero-3-PC;L-α-Glycerylphosphorylcholine;Glycerophosphocholine;Glycerophosphorylcholine;Choline Glycerophosphate;L-α-GPC
Chemical Name :(R)-2,3-Dihydroxypropyl (2-(trimethylammonio)ethyl) phosphate

Calculated chemistry of [ 28319-77-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 8
Num. H-bond acceptors : 6.0
Num. H-bond donors : 2.0
Molar Refractivity : 55.73
TPSA : 108.86 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -9.48 cm/s

Lipophilicity

Log Po/w (iLOGP) : -3.05
Log Po/w (XLOGP3) : -2.27
Log Po/w (WLOGP) : -0.38
Log Po/w (MLOGP) : -5.09
Log Po/w (SILICOS-IT) : -1.28
Consensus Log Po/w : -2.41

Druglikeness

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

Water Solubility

Log S (ESOL) : 0.52
Solubility : 858.0 mg/ml ; 3.34 mol/l
Class : Highly soluble
Log S (Ali) : 0.52
Solubility : 848.0 mg/ml ; 3.3 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.54
Solubility : 73.7 mg/ml ; 0.286 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 4.12

Safety of [ 28319-77-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P273-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335-H412 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 28319-77-9 ]

* 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 [ 28319-77-9 ]

[ 28319-77-9 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 28319-77-9 ]
  • [ 80441-55-0 ]
  • bis(tritylmercapto-n-hexanoate)glycerophosphorylcholine [ No CAS ]
YieldReaction ConditionsOperation in experiment
With 1,8-diazabicyclo[5.4.0]undec-7-ene; 1,1'-carbonyldiimidazole; In dimethyl sulfoxide; at 20℃; for 12h; 1. 20 mmol of trityl (Trt) protected mercapto-n-hexanoic acid was dissolved in dimethyl sulfoxide, 20 mmol of CDI and 10 mmol of DBU were added, and 10 mmol of glycerophosphorylcholine (GPC) was added at room temperature. The reaction was stirred for 12 hours. After the reaction was completed, 50 ml of distilled water was added, and the mixture was extracted with 100 ml of dichloromethane. The extract was dried over magnesium sulfate, concentrated and separated and purified by silica gel column chromatography to obtain bis(tritylmercapto-n-hexanoate)glycerophosphorylcholine
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