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[ CAS No. 5794-24-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 5794-24-1
Chemical Structure| 5794-24-1
Structure of 5794-24-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 5794-24-1 ]

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Product Details of [ 5794-24-1 ]

CAS No. :5794-24-1 MDL No. :MFCD00149558
Formula : C4H10N2O4 Boiling Point : -
Linear Structure Formula :- InChI Key :RBMGJIZCEWRQES-HSHFZTNMSA-N
M.W : 150.13 Pubchem ID :16211197
Synonyms :

Calculated chemistry of [ 5794-24-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.5
Num. rotatable bonds : 3
Num. H-bond acceptors : 5.0
Num. H-bond donors : 4.0
Molar Refractivity : 31.78
TPSA : 115.64 ?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) : -9.97 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.04
Log Po/w (XLOGP3) : -3.88
Log Po/w (WLOGP) : -1.79
Log Po/w (MLOGP) : -4.8
Log Po/w (SILICOS-IT) : -1.73
Consensus Log Po/w : -2.43

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 3.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : 1.87
Solubility : 11200.0 mg/ml ; 74.4 mol/l
Class : Highly soluble
Log S (Ali) : 2.05
Solubility : 16700.0 mg/ml ; 111.0 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : 1.1
Solubility : 1880.0 mg/ml ; 12.5 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.81

Safety of [ 5794-24-1 ]

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 [ 5794-24-1 ]

* 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 [ 5794-24-1 ]

[ 5794-24-1 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 501-53-1 ]
  • [ 5794-24-1 ]
  • [ 4474-86-6 ]
YieldReaction ConditionsOperation in experiment
In tetrahydrofuran; sodium hydrogencarbonate; ethyl acetate; (a) (R)-4-Amino-2-[[(benzyloxy)carbonyl]amino]-4-oxobutanoic acid A solution of benzyl chloroformate (58.32 ml., 0.41 mole) in tetrahydrofuran (50 ml.) is added dropwise to a solution of D(-)asparagine hydrate (50 g., 0.33 mole) dissolved in 1 l. of saturated sodium bicarbonate. The solution is allowed to stir at room temperature for 6 hours and then extracted with ethyl acetate (3*200 ml.). The aqueous layer is concentrated in vacuo to remove traces of ethyl acetate, then acidified to pH of 3. A white precipitate is collected and subsequently washed with water and then dried over phosphorus pentoxide to give 74 g. of (R)-4-amino-2-[[(benzyloxy)carbonyl]amino]-4-oxobutanoic acid, m.p. 206-210.
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