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[ CAS No. 137348-86-8 ] {[proInfo.proName]}

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Chemical Structure| 137348-86-8
Chemical Structure| 137348-86-8
Structure of 137348-86-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 137348-86-8 ]

CAS No. :137348-86-8 MDL No. :MFCD00153506
Formula : C14H32NO2P Boiling Point : -
Linear Structure Formula :- InChI Key :YGFLCNPXEPDANQ-UHFFFAOYSA-N
M.W : 277.38 Pubchem ID :853005
Synonyms :

Calculated chemistry of [ 137348-86-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 7
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 82.53
TPSA : 35.29 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.27 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.74
Log Po/w (XLOGP3) : 3.83
Log Po/w (WLOGP) : 4.96
Log Po/w (MLOGP) : 2.95
Log Po/w (SILICOS-IT) : 2.92
Consensus Log Po/w : 3.68

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.51
Solubility : 0.0856 mg/ml ; 0.000309 mol/l
Class : Soluble
Log S (Ali) : -4.27
Solubility : 0.015 mg/ml ; 0.0000541 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -2.87
Solubility : 0.372 mg/ml ; 0.00134 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 4.09

Safety of [ 137348-86-8 ]

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 [ 137348-86-8 ]

* 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 [ 137348-86-8 ]

[ 137348-86-8 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 1191252-49-9 ]
  • [ 137348-86-8 ]
  • [ 1421276-01-8 ]
YieldReaction ConditionsOperation in experiment
20% [0232] Compound 4 was phosphorylated as schematically shown above. To a solution of compound 4 (4.62 g, 8.47 mmol) in THF (50 mL) was added di-tert-butyl N, N- diisopropylphosphoramidite (5.4 mL, 16.9 mmol) and tetrazole (1.78 g, 25.41 mmol). The reaction was stirred at room temp for 3 h then cooled to -40C and treated with a solution of 3-chloroperoxybenzoic acid (85%, 2.06 g, 10.16 mmol) in CH2C 12 (50 mL). The reaction was stirred for 15 min then partitioned between EtOAc (50 mL) and 10% aqueous Na2S203 (75 mL). The organic layer was then washed with 10% aqueous Na2S203 (50 mL), saturated NaHC03 (50 mL), and brine (75 mL). The organic layer was then dried (MgSC^), filtered, and evaporated. The crude product was purified by flash column chromatography (silica, 50% EtOAc/hexane) to yield the desired phosphate 7 (1 .27 g, 20%) as a pale-yellow oil.
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