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[ CAS No. 49705-98-8 ] {[proInfo.proName]}

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Chemical Structure| 49705-98-8
Chemical Structure| 49705-98-8
Structure of 49705-98-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 49705-98-8 ]

CAS No. :49705-98-8 MDL No. :MFCD00038587
Formula : C12H16N2O4 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 252.27 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 49705-98-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 7
Num. H-bond acceptors : 4.0
Num. H-bond donors : 3.0
Molar Refractivity : 63.99
TPSA : 101.65 ?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) : -7.6 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.71
Log Po/w (XLOGP3) : 0.33
Log Po/w (WLOGP) : 0.0
Log Po/w (MLOGP) : 0.21
Log Po/w (SILICOS-IT) : 0.17
Consensus Log Po/w : 0.48

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.4
Solubility : 10.1 mg/ml ; 0.0401 mol/l
Class : Very soluble
Log S (Ali) : -2.03
Solubility : 2.36 mg/ml ; 0.00937 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.05
Solubility : 2.26 mg/ml ; 0.00897 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.03

Safety of [ 49705-98-8 ]

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 [ 49705-98-8 ]

* 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 [ 49705-98-8 ]

[ 49705-98-8 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 49705-98-8 ]
  • [ 33209-01-7 ]
YieldReaction ConditionsOperation in experiment
93.5% N-Cbz-ThrNH2 (504 g, 2 mol) was dissolved in methanol, followed by addition of 10percent of Pd/C(50.4 g, 10 wt percent), and the resulting suspension was stirred at room temperature under hydrogen(1.0 MPa) for 12 h. Pd/C was filtered and the filtrate was evaporated in vacuum to furnish the crudeproduct as yellowish oily liquid, which was redissolved in 3 L of acetone, followed by slow addition ofa solution of HCl in iPrOH (500 mL) at 0?5 °C under stirring. The precipitated white solid was filteredand dried under high vacuum (45 °C, 0.1 MPa) to afford 1b 289 g (93.5percent yield). 1H-NMR (400 MHz,D2O) delta 4.15 (p, J = 6.1 Hz, 1H), 3.86 (d, J = 5.2 Hz, 1H), 1.25 (d, J = 6.5 Hz, 3H). 13C-NMR (101 MHz,D2O) delta170.25, 66.04, 58.40, 18.80. HRMS (ESI-TOF+) m/z ([M + H]+), calcd. for C4H11N2O2 + H+:119.0815, found 119.0817.
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