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[ CAS No. 17364-16-8 ] {[proInfo.proName]}

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Chemical Structure| 17364-16-8
Chemical Structure| 17364-16-8
Structure of 17364-16-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 17364-16-8 ]

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Product Details of [ 17364-16-8 ]

CAS No. :17364-16-8 MDL No. :MFCD00036904
Formula : C24H50NO7P Boiling Point : -
Linear Structure Formula :CH3(CH2)14CO2CH2CHOHCH2OPO3CH2CH2N(CH3)3 InChI Key :ASWBNKHCZGQVJV-HSZRJFAPSA-N
M.W : 495.63 Pubchem ID :460602
Synonyms :
lyso-PPC;1-Palmitoyl-sn-glycero-3-phosphorylcholine
Chemical Name :(R)-2-Hydroxy-3-(palmitoyloxy)propyl (2-(trimethylammonio)ethyl) phosphate

Calculated chemistry of [ 17364-16-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 33
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.96
Num. rotatable bonds : 24
Num. H-bond acceptors : 7.0
Num. H-bond donors : 1.0
Molar Refractivity : 132.77
TPSA : 114.93 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.32 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.76
Log Po/w (XLOGP3) : 5.64
Log Po/w (WLOGP) : 5.65
Log Po/w (MLOGP) : -1.13
Log Po/w (SILICOS-IT) : 5.18
Consensus Log Po/w : 3.22

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 1.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -4.88
Solubility : 0.0065 mg/ml ; 0.0000131 mol/l
Class : Moderately soluble
Log S (Ali) : -7.82
Solubility : 0.00000755 mg/ml ; 0.0000000152 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -6.68
Solubility : 0.000103 mg/ml ; 0.000000207 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 5.48

Safety of [ 17364-16-8 ]

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 [ 17364-16-8 ]

* 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 [ 17364-16-8 ]

[ 17364-16-8 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 17364-16-8 ]
  • [ 169624-67-3 ]
  • 1-palmitoyl-2-(Fmoc-Phe-Gly)-sn-glycero-3-phosphocholine [ No CAS ]
YieldReaction ConditionsOperation in experiment
58% With dmap; dicyclohexyl-carbodiimide; In chloroform; at 25℃; for 48h;Sonication; To a suspension of 1-palmitoyl-2-hydroxy-sn-glycero-3-phos-phocholine 6 (0.5002 g, 1 mmol) in 25 mL of CHCl3 were addedFMOC-phe-gly-OH (0.5393 g, 1.2 mmol), DCC (0.2498 g, 1.2 mmol),DMAP (0.1479 g, 1.2 mmol) and 1 g of glass beads. The reaction wassonicated for 48 h at 25 C, the mixture was thenfiltered to removeDCC-urea and glass beads. The solvent was evaporated to one thirdof the volume and then loaded on a silica gel column forchromatography. A stepwise gradient of CHCl3/MeOH (5:1 and 5:2)was applied to elute DMAP and some impurities, followed byCHCl3/MeOH/H2O (65:25:4). The fractions corresponding to theproduct were combined, evaporated, re-dissolved in benzene andfreeze-dried to give 110 as a white solid (0.5352 g, 0.58 mmol, 58%).IR (Nujol): 3297 br m,1728 vs,1693 s,1654 vs,1536 m,1252 w cm1.1H NMR (CDCl3, 200 MHz) d 0.85 (br t, 3H), 1.25 (br s, 24H),1.50 (m, 2H), 2.20 (t, 2H, J = 6.7 Hz), 2.95 (m, 2H), 3.17 (br s, 9H), 3.67(br s, 2H), 3.95-4.30 (br m, 10H), 4.44 (m, 2H), 5.36 (m, 1H),6.15 (m, 1H), 7.21-7.47 (m, 11H), 7.72 (d, 2H, J = 7.4 Hz), 8.66 (m,1H).13C NMR (CDCl3, 50 MHz) d 14.28, 22.85, 24.92, 29.31, 29.52, 29.71,29.83, 29.87, 32.08, 34.04, 38.94, 41.47, 47.13, 54.34, 55.90, 59.63,62.44, 64.18, 66.28, 67.07, 71.96, 120.08, 125.27, 125.47, 126.94,127.26, 127.86, 128.57, 129.63, 137.05, 141.30, 143.90, 156.17, 169.83,172.39, 173.72. Rf (CHCl3/MeOH/H2O 65:25:4) 0.48. Anal. Cald forC50H72N3O11P2.5H2O C, 62.09; H, 8.02; N, 4.34; found: C, 62.33; H,8.03; N, 4.04. FAB-MS MH+ C50H72N3O11PH Calcd: 922.4977, found:922.4981. [a]D25 C -6.73 (c 0.98, CHCl3/MeOH 4:1).
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