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[ CAS No. 66605-57-0 ] {[proInfo.proName]}

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Chemical Structure| 66605-57-0
Chemical Structure| 66605-57-0
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Product Details of [ 66605-57-0 ]

CAS No. :66605-57-0 MDL No. :MFCD00076976
Formula : C14H21NO3 Boiling Point : No data available
Linear Structure Formula :(CH3)3COCONHCHCH2C6H5CH2OH InChI Key :LDKDMDVMMCXTMO-LBPRGKRZSA-N
M.W : 251.32 Pubchem ID :2733675
Synonyms :
Chemical Name :Boc-Phenylalaninol

Calculated chemistry of [ 66605-57-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 7
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 70.73
TPSA : 58.56 ?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) : -6.22 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.64
Log Po/w (XLOGP3) : 2.27
Log Po/w (WLOGP) : 2.11
Log Po/w (MLOGP) : 2.07
Log Po/w (SILICOS-IT) : 2.06
Consensus Log Po/w : 2.23

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.61
Solubility : 0.613 mg/ml ; 0.00244 mol/l
Class : Soluble
Log S (Ali) : -3.14
Solubility : 0.184 mg/ml ; 0.00073 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.64
Solubility : 0.058 mg/ml ; 0.000231 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.65

Safety of [ 66605-57-0 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 66605-57-0 ]

* 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 [ 66605-57-0 ]

[ 66605-57-0 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 66605-57-0 ]
  • [ 98-59-9 ]
  • [ 141403-49-8 ]
YieldReaction ConditionsOperation in experiment
78% With triethylamine; In dichloromethane; at 0 - 20℃; S-Ztoophenylalaninol (1 g, 3.98 mmol) was dissolved in DCM. To this solution, triethylamine and />-toluenesulphonyl chloride were added slowly at 0 C. The reaction was then allowed to stir at room temperature overnight. After reaction completion, DCM was evaporated and the crude reaction mixture was purified using column chromatography. The pure product 13a was obtained as white fluffy solid in 78% yield (1.26g). The pure product 13b was obtained as white solid in 81% yield
38% With triethylamine; In dichloromethane; at 20℃; for 3.0h; Boc- L-phenylalaninol (1.01 g, 4.0 mmol, 1.0 equiv.) and/7-toluenesulfonyl chloride (0.92 g, 4.8 mmol, 1.2 equiv.) were dissolved in dichloromethane (20 mL) and to the solution was added triethylamine (0.84 mL, 6.0 mmol, 1.5 equiv.) at room temperature. The resulting mixture was stirred for 3h, and then the reaction was quenched with saturated ammonium chloride solution. The phases were separated and the water layer was extracted with ether twice. The combined organic phase was washed once with brine, dried over anhydrous sodium sulfate and concentrated in vacuo. The residue was chromatographed on silica gel (0- 20 % ethyl acetate in hexane) to afford 231 as a white solid (0.61 g, 38%). Purity 99 % (HPLC).
38% With triethylamine; In dichloromethane; at 20℃; for 3.0h; Boc- L-phenylalaninol (1.01 g, 4.0 mmol, 1.0 equiv.) and />toluenesulfonyl chloride (0.92 g, 4.8 mmol, 1.2 equiv.) were dissolved in dichloromethane (20 mL) and to the solution was added triethylamine (0.84 mL, 6.0 mmol, 1.5 equiv.) at room temperature. The resulting mixture was stirred for 3h, and then the reaction was quenched with saturated ammonium chloride solution. The phases were separated and the water layer was extracted with ether twice. The combined organic phase was washed once with brine, dried over anhydrous sodium sulfate and concentrated in vacuo. The residue was chromatographed on silica gel (0- 20 % ethyl acetate in hexane) to afford 231 as a white solid (0.61 g, 38%). Purity 99 % (HPLC).
38% With triethylamine; In dichloromethane; at 20℃; for 3.0h; 10250] Boc-E-phenylalaninol (1.01 g, 4.0 mmol, 1.0 equiv.) and p-toluenesulfonyl chloride (0.92 g, 4.8 mmol, 1.2 equiv.) were dissolved in dichloromethane (20 mE) and to the solution was added triethylamine (0.84 mE, 6.0 mmol, 1.5 equiv.) at room temperature. The resulting mixture was stirred for 3 h, and then the reaction was quenched with saturated ammonium chloride solution. The phases were separated and the water layer was extracted with ether twice. The combined organic phase was washed once with brine, dried over anhydrous sodium sulfate and concentrated in vacuo. The residue was chromatographed on silica gel (0-20% ethyl acetate in hexane) to afford 231 as a white solid (0.61 g, 38%). Purity 99% (HPEC).
Synthesis of Synthesis of Toluene-4-sulfonicacid(S)-2-tert-butoxycarbonylamino-3- phenyl-propyl ester [A014] To a solution of Boc-L-phenylalaninol (0.5 g, 1.989 mmol) in DCM (10 mL) at 0C was added triethylamine (0.83 mL, 5.968 mmol). The reaction mixture was stirred at this temperature for 5minutes. para-Toluenesufonyl chloride (2.188 mmol, 0.42 g) was added dropwise as a solution in DCM (5 mL), and the reaction mixture was allowed to warm up to room temperature slowly. The reaction mixture stirred at room temperature for 4 hours. The reaction mixture was diluted with DCM (20 mL) and washed with water. Layers separated and the organic layer dried over anhydrous magnesium sulphate. The DCM was evaporated to dryness under reduced pressure to afford the title compound [A014] as a clear oil (0.8g). No further purification was carried out and the crude product was used immediately in the next step.
With dmap; triethylamine; In dichloromethane; at 0 - 25℃; for 3.0h; General procedure: To a stirred solution of N-Boc protected amino alcohol 9 (0.5mg, 1.98mmol) in CH2Cl2 (5mL) were added dry triethylamine (0.3mL, 2.37mmol) and p-toluenesulfonyl chloride (0.452g, 2.37mmol) in the presence of a catalytic amount of 4-dimethylaminopyridine (0.024g,10mol%) at 0C. The reaction mixture was stirred at 25C for 3h and then quenched by addition of 10% NaHCO3. The aqueous layer was extracted with CH2Cl2 (3×20mL) and the combined organic layers were dried over anhydrous Na2SO4, and concentrated to give the crude tosylate, which was then dissolved in dry THF (5mL), and added dropwise to a suspension of LiAlH4 (0.225g, 3mmol) in dry THF (10mL). The mixture was refluxed for 4h and then cooled to 0C after which the excess LiAlH4 was quenched by the addition of EtOAc. It was then treated with aq. 20% NaOH (0.5mL). The white precipitate which formed was filtered off, and the residue was washed with EtOAc (3×10mL). The combined EtOAc layers were dried over anhydrous Na2SO4, and the solvent was evaporated under reduced pressure. The crude product was purified by column chromatography over silica gel using CHCl3 as the eluent to afford the corresponding pure N-methyl amine 11
With dmap; triethylamine; In dichloromethane; General procedure: To a solution of intermediates 10a-g (1 equiv) in dichloromethane, TsCl (1.2 equiv), DMAP (0.2 equiv) and trimethylamine(3 equiv) were added. The solutionwas stirred at 20 C.The reaction was followed by TLC and quenched with water. Theorganic phase was washed with citric acid (1 N) and saturatedNaHCO3 then dried over Na2SO4 and filtered. The filtrate wasconcentrated and purified by a silica column to afford compounds11a-g as a white solid.

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[16]Journal of Organic Chemistry,1997,vol. 62,p. 6754 - 6759
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  • [ 66605-57-0 ]
  • [ 104-15-4 ]
  • [ 141403-49-8 ]
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