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[ CAS No. 22888-51-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 22888-51-3
Chemical Structure| 22888-51-3
Structure of 22888-51-3 * Storage: {[proInfo.prStorage]}

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Product Details of [ 22888-51-3 ]

CAS No. :22888-51-3 MDL No. :MFCD01823323
Formula : C10H13NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :NHBKDLSKDKUGSB-UHFFFAOYSA-N
M.W : 179.22 Pubchem ID :409318
Synonyms :
Chemical Name :2-Amino-3-(o-tolyl)propanoic acid

Calculated chemistry of [ 22888-51-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 50.47
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) : -8.22 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.18
Log Po/w (XLOGP3) : -1.16
Log Po/w (WLOGP) : 0.95
Log Po/w (MLOGP) : -0.81
Log Po/w (SILICOS-IT) : 1.35
Consensus Log Po/w : 0.3

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.36
Solubility : 77.5 mg/ml ; 0.433 mol/l
Class : Very soluble
Log S (Ali) : 0.32
Solubility : 377.0 mg/ml ; 2.1 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -2.25
Solubility : 1.01 mg/ml ; 0.00561 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.8

Safety of [ 22888-51-3 ]

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 [ 22888-51-3 ]

* 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 [ 22888-51-3 ]

[ 22888-51-3 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 22888-51-3 ]
  • [ 939-57-1 ]
  • 2-(fluoromethyl)-D-phenylalanine [ No CAS ]
YieldReaction ConditionsOperation in experiment
With phenylalanine ammonia-lyase from Pseudozyma antarctica yeast; In aq. buffer; at 30℃; for 168h;pH 8.5;Resolution of racemate; General procedure: The ammonia elimination reaction mixtures containing 5mM of theracemic phenylalanines (rac-1a-s) in 100mM TRIS buffer (pH 8.5) andpurified PzaPAL or PcPAL (50 Xg, either) in 1 mL reaction volume wereincubated at 30 C. Samples (50 XL) taken at different time points (17,40, 64, and 168 h) from the reaction mixtures were analyzed by HPLCfor conversion and ee values, using previously developed methods [44].The ammonia addition and elimination reactions were followed byHPLC measurements. Conversions were determined on Agilent 1200HPLC instrument using Phenomenex Gemini NX-C-18 column and amixture of NH4OH buffer (0.1 M, pH 8.5) and MeOH at a flow rate of1 mL min-1. Conversions were calculated from peak area integrationswith use of appropriate response factor (Table S2). Enantiomer separationswere carried out on Agilent 1100 HPLC instrument usingCrownpak CR-I (+) column and a mixture of aqueous HClO4, pH 1.5and acetonitrile as eluent at a flow rate of 0.4 mL min-1. (Table S3).
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