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[ CAS No. 17176-77-1 ] {[proInfo.proName]}

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Chemical Structure| 17176-77-1
Chemical Structure| 17176-77-1
Structure of 17176-77-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 17176-77-1 ]

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Product Details of [ 17176-77-1 ]

CAS No. :17176-77-1 MDL No. :MFCD00004774
Formula : C14H15O3P Boiling Point : No data available
Linear Structure Formula :(C6H5CH2O)2PH(O) InChI Key :RQKYHDHLEMEVDR-UHFFFAOYSA-N
M.W : 262.24 Pubchem ID :6334615
Synonyms :

Calculated chemistry of [ 17176-77-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.14
Num. rotatable bonds : 6
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 71.87
TPSA : 59.0 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.16 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.22
Log Po/w (XLOGP3) : 2.45
Log Po/w (WLOGP) : 3.51
Log Po/w (MLOGP) : 2.67
Log Po/w (SILICOS-IT) : 4.3
Consensus Log Po/w : 3.03

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.11
Solubility : 0.205 mg/ml ; 0.000782 mol/l
Class : Soluble
Log S (Ali) : -3.33
Solubility : 0.122 mg/ml ; 0.000465 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.22
Solubility : 0.00156 mg/ml ; 0.00000596 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.75

Safety of [ 17176-77-1 ]

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

Application In Synthesis of [ 17176-77-1 ]

* 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 [ 17176-77-1 ]

[ 17176-77-1 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 50-00-0 ]
  • [ 17176-77-1 ]
  • [ 57497-39-9 ]
  • [ 140173-68-8 ]
  • 2
  • [ 3328-69-6 ]
  • [ 17176-77-1 ]
  • phosphoric acid dibenzyl ester 2,6-diformyl-phenyl ester [ No CAS ]
  • 3
  • [ 23377-40-4 ]
  • [ 17176-77-1 ]
  • [ 1258789-57-9 ]
YieldReaction ConditionsOperation in experiment
With potassium tert-butylate; 1,3-bis(cyclohexyl)imidazolium tetrafluoroborate; In tetrahydrofuran; at 20℃; for 24h;Molecular sieve; Inert atmosphere; To a tetrahydrofuran (THF) (1 mL/mmol) solution of l,3-bis(cyclcohexyl) imidazolium tetrafluoroborate (ICyHBF4) salt (0.05 eq.) and molecular sieves (0.5g/mmol), under argon, is added tBuOK (0.9 eq.) and stirred for 10 min. Lipophilic alcohol (1 eq.) and dialkyl H-phosphonate (2 eq.) are added and the reaction stirred at room temperature for 24h. The reaction is quenched with a saturated solution of ammonium chloride (5 mL/mmol) and filtrate on celite. Ethylacetate (AcOEt) (10 mL/mmol) is added to the solution then the organic and aqueous layers are separated. Aqueous phase is then extracted with AcOEt (10 mL/mmol) and the combinated organic layers are evaporated under vaccum. The corresponding alkyl/lipophilic chain H-phosphonate is finally purified by chromatography on silica gel.Example 2 : Synthesis of Bn/HDP H-phosphonateCompound 1 is synthesized according to procedure 1.4. from dibenzylphosphite as reported by the scheme 1. Scheme 11H NMR (400 MHz, CDCl3) delta = 7.74 (s, 0.5H, H-P), 7.41-7.33 (m, 5H, HA1), 5.99 (s, 0.5H, H-P), 5.11 (d, J = 9.5 Hz, 3H, OCH3), 4.20-4.07 (m, 2Eta, P-O-CH2-CH2-CH2-O), 3.46 (t, J = 6.1Hz, 2H, P-O-CH2-CH2-CH2-O), 3.37 (t, J = 6.7 Hz, 2H, 0-CH2-CH2-(CH2)I3-CH3), 1.90 ( p, J = 6.2 Hz, 2H, P-O-CH2-CH2-CH2-O), 1.53 (p, J = 6.9 Hz, 2H, 0-CH2-CH2-(CH2) ?- CH3), 1.35-1.19 (m, 26H, 0-CH2-CH2-(CH2)^-CH3), 0.87 (t, J = 6.4 Hz, 3H, 0-CH2-CH2- 13C NMR (100 MHz, CDCl3) delta = 136.6, 128.7, 128.6, 127.9, 126.9 (CA1), 71.2 (0-CH2-CH2- (CH2)I3-CH3), 67.2 (2C, CH2-Ph), 66.3 (P-O-CH2-CH2-CH2-O), 63.1, 63.0 (P-O-CH2-CH2- CH2-O), 31.9, 30.6 (2C), 29.7, 29.6 (2C), 29.5, 29.3, 26.1, 22.7 (CH2-P, P-O-CH2-CH2-CH2- O, 0-CH2-CH2-(CH2)^-CH3), 14.1 (O-CH2-CH2-(CH2)13-CH3).3 '11P NMR (162 MHz, CDCl3): delta = 10.05.
  • 4
  • [ 6174-86-3 ]
  • [ 17176-77-1 ]
  • [ 1352006-41-7 ]
  • 5
  • [ 17176-77-1 ]
  • [ 76969-87-4 ]
  • C24H32NO7P [ No CAS ]
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