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[ CAS No. 1334513-02-8 ] {[proInfo.proName]}

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Chemical Structure| 1334513-02-8
Chemical Structure| 1334513-02-8
Structure of 1334513-02-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 1334513-02-8 ]

CAS No. :1334513-02-8 MDL No. :MFCD22665799
Formula : C18H17F5NO5P Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 453.30 Pubchem ID :-
Synonyms :
Chemical Name :(S)-Isopropyl 2-(((S)-(perfluorophenoxy)(phenoxy)phosphoryl)amino)propanoate

Calculated chemistry of [ 1334513-02-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 30
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.28
Num. rotatable bonds : 9
Num. H-bond acceptors : 11.0
Num. H-bond donors : 1.0
Molar Refractivity : 95.52
TPSA : 83.67 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.88 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.62
Log Po/w (XLOGP3) : 4.49
Log Po/w (WLOGP) : 6.98
Log Po/w (MLOGP) : 4.75
Log Po/w (SILICOS-IT) : 4.16
Consensus Log Po/w : 4.8

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.18
Solubility : 0.00299 mg/ml ; 0.00000659 mol/l
Class : Moderately soluble
Log S (Ali) : -5.97
Solubility : 0.000488 mg/ml ; 0.00000108 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.68
Solubility : 0.0000945 mg/ml ; 0.000000208 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 4.72

Safety of [ 1334513-02-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338-P310 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1334513-02-8 ]

* 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 [ 1334513-02-8 ]

[ 1334513-02-8 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 1334513-02-8 ]
  • [ 114248-23-6 ]
  • isopropyl ((S)-(((2R,3R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-4,4-difluoro-3-hydroxytetrahydrofuran-2-yl)methoxy)(phenoxy)phosphoryl)-L-alaninate [ No CAS ]
YieldReaction ConditionsOperation in experiment
General procedure: To asolution of compound 9a (1.5 g, 4.39 mmol) in tetrahydrofuran(12.0 mL) and 1,3-dimethyltetrahydropyrimidin-2(1H)-one (1.5 mL) at0 C, was added a tetrahydrofuran solution of tert-butylmagnesiumchloride (1 M, 4.39 mL, 4.39 mmol). The resulting suspension wasstirred at 0 C for 30 min and (S)-isopropyl 2-(((S)-(perfluorophenoxy)(phenoxy)phosphoryl)amino)propanoate (3.98 g, 8.78 mmol) wasadded. The resultant mixture was allowed to warm to room temperature.After 1.5 h an aqueous solution of half saturated NaHCO3 (75 mL)and then extracted with ethyl acetate (3×50 mL). The combined organiclayers were dried over MgSO4 and concentrated. The crude productwas purified by flash chromatography on silica eluting with asolvent gradient of 0-5% methanol in dichloromethane to providecompound 16a (2.17 g, 81% yield) containing 6 wt% of 1,3-dimethyltetrahydropyrimidin-2(1H)-one by NMR. 1H NMR (400 MHz,DMSO-d6) delta ppm 1.14 (d, J=6.3 Hz, 6Eta), 1.21 (d, J=7.1 Hz, 3Eta),3.79 (m, 1Eta), 4.00 (m, 1Eta), 4.08 (m, 1Eta), 4.30 (m, 2Eta), 4.84 (m, 1Eta),5.56 (d, J=8.2 Hz, 1Eta), 6.08 (dd, J=13.1, 10.1 Hz, 1Eta), 6.62 (s, 1Eta),6.99 (d, J=5.5 Hz, 1Eta), 7.20 (m, 3Eta), 7.36 (m, 2Eta), 7.63 (d,J=8.1 Hz, 1Eta), 11.58 (s, 1Eta); 13C NMR (101 MHz, DMSO-d6) delta 20.26(d, J=6.5 Hz), 21.84, 21.89, 50.25, 64.58, 68.52, 77.00, 80.23, 84.59,102.55, 120.51 (d, J=4.9 Hz), 125.14, 130.17, 150.72, 151.09 (d,J=6.5 Hz), 163.09, 173.05; 31P NMR (162 MHz, DMSO-d6) delta 3.28. MS(ESI) m/z 612.0 (Mu+Eta)+.
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