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[ CAS No. 149597-92-2 ] {[proInfo.proName]}

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Chemical Structure| 149597-92-2
Chemical Structure| 149597-92-2
Structure of 149597-92-2 * Storage: {[proInfo.prStorage]}

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Product Details of [ 149597-92-2 ]

CAS No. :149597-92-2 MDL No. :MFCD01631989
Formula : C15H15NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 241.29 Pubchem ID :-
Synonyms :
Chemical Name :(S)-2-Amino-3,3-diphenylpropanoic acid

Calculated chemistry of [ 149597-92-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.13
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 69.99
TPSA : 63.32 ?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 : No
Log Kp (skin permeation) : -7.74 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.85
Log Po/w (XLOGP3) : 0.04
Log Po/w (WLOGP) : 2.23
Log Po/w (MLOGP) : 0.31
Log Po/w (SILICOS-IT) : 2.3
Consensus Log Po/w : 1.35

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.59
Solubility : 6.19 mg/ml ; 0.0257 mol/l
Class : Very soluble
Log S (Ali) : -0.92
Solubility : 28.8 mg/ml ; 0.12 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -4.03
Solubility : 0.0224 mg/ml ; 0.0000929 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.31

Safety of [ 149597-92-2 ]

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 [ 149597-92-2 ]

* 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 [ 149597-92-2 ]

[ 149597-92-2 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 177583-36-7 ]
  • [ 149597-92-2 ]
  • [ 149597-91-1 ]
YieldReaction ConditionsOperation in experiment
Reference Example 1: Synthesis of 2-amino-3,3-diphenyl propionic acid; Reaction was carried out in a similar manner to Example 26, except that 2.5 g of N-Boc-glycine methyl ester was used in place of 1-dimethylethyl-(2R)-(2,6-dichlorophenyl)-5-oxo-3-((1'R)-phenylethyl) tetrahydro-1H-1-imidazolecarboxylate to obtain 640 mg of 2-(N-Boc-amino)-3,3-diphenylpropionic acid methyl ester as a colorless oily material (yield: 14%). Further, 354 mg of 2- (N-Boc-amino) -3,3-diphenylpropionic acid methyl ester was mixed with a 6 M solution of aqueous hydrochloric acid, and the mixture was refluxed for 5 hours. Thereafter, the mixture was washed with toluene, and neutralized with a 30% aqueous solution of sodium hydroxide to obtain a white solid of 2-amino-3,3-diphenylpropionic acid. The retention time of the respective isomers was confirmed by using the product.
  • 2
  • [ 62653-26-3 ]
  • [ 149597-92-2 ]
  • [ 149597-91-1 ]
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