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[ CAS No. 72594-77-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 72594-77-5
Chemical Structure| 72594-77-5
Structure of 72594-77-5 * Storage: {[proInfo.prStorage]}

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Product Details of [ 72594-77-5 ]

CAS No. :72594-77-5 MDL No. :MFCD06795948
Formula : C16H23NO5 Boiling Point : No data available
Linear Structure Formula :- InChI Key :XKYTXJUGUROLJK-ZDUSSCGKSA-N
M.W : 309.36 Pubchem ID :11077750
Synonyms :
Chemical Name :(S)-Ethyl 2-((tert-butoxycarbonyl)amino)-3-(4-hydroxyphenyl)propanoate

Calculated chemistry of [ 72594-77-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 22
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 9
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 82.49
TPSA : 84.86 ?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) : -6.71 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.13
Log Po/w (XLOGP3) : 2.08
Log Po/w (WLOGP) : 2.39
Log Po/w (MLOGP) : 1.93
Log Po/w (SILICOS-IT) : 2.14
Consensus Log Po/w : 2.33

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.68
Solubility : 0.652 mg/ml ; 0.00211 mol/l
Class : Soluble
Log S (Ali) : -3.49
Solubility : 0.0997 mg/ml ; 0.000322 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.69
Solubility : 0.0627 mg/ml ; 0.000203 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.08

Safety of [ 72594-77-5 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 72594-77-5 ]

* 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 [ 72594-77-5 ]

[ 72594-77-5 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 24424-99-5 ]
  • [ 4089-07-0 ]
  • [ 72594-77-5 ]
YieldReaction ConditionsOperation in experiment
With sodium hydrogencarbonate; In CH2Cl2/H2O; (1) To a mixture of <strong>[4089-07-0]L-<strong>[4089-07-0]tyrosine ethyl ester hydrochloride</strong></strong> (55.08 g) and NaHCO3 (22.52 g) in CH2Cl2/H2O (280 ml/280 ml) was added di-tert-butyl bicarbonate (56.82 g) portionwise. The mixture was stirred for 2 hours at room temperature and diluted with AcOEt. The organic layer was washed with H2O, dried (Na2SO4) and evaporated. The residue was recrystallized from a mixture of diethyl ether and hexane to yield N-(tert-butoxycarbonyl)-L-tyrosine ethyl ester (62.71 g). mp. 87-88° C.; MS (APCI) m/z 327 (M+NH4), 310 (M+H).
  • 2
  • tert-butyl (2,4-dioxo-3-azaspiro[5,5]undecan-3-yl) carbonate [ No CAS ]
  • [ 4089-07-0 ]
  • [ 72594-77-5 ]
YieldReaction ConditionsOperation in experiment
84% With triethylamine; In dichloromethane; at 38 - 40℃; General procedure: L-Phenylalanine methyl ester hydrochloride (5.0 g, 23.2 mmol), triethyl amine (2.47 g, 24.4 mmol) and 2 (7.24 g, 24.4 mmol) were added to dichloromethane (50 mL) and stirred at reflux temp (38-40°C) for 5h. After completion of the reaction, filtered to remove salts and the filtrate was washed with 5percent KHSO4 (20 mL), water (25 mL), brine (25 mL), and dried over sodium sulfate. The solvent was evaporated under reduced pressure to obtain a pale yellow oil. The oil was purified by column chromatography (silica gel, ethyl acetate/ hexane, 8:2) to afford 5.96 g (92percent) Methyl (tert-butoxycarbonyl)-L-phenylalaninate as a colorless oil.
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