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[ CAS No. 69651-48-5 ] {[proInfo.proName]}

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Chemical Structure| 69651-48-5
Chemical Structure| 69651-48-5
Structure of 69651-48-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 69651-48-5 ]

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Product Details of [ 69651-48-5 ]

CAS No. :69651-48-5 MDL No. :MFCD01860630
Formula : C13H17NO5 Boiling Point : -
Linear Structure Formula :- InChI Key :LRWJRIFKJPPAPM-JTQLQIEISA-N
M.W : 267.28 Pubchem ID :11300124
Synonyms :
Chemical Name :(S)-2-((tert-Butoxycarbonyl)amino)-2-(4-hydroxyphenyl)acetic acid

Calculated chemistry of [ 69651-48-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.38
Num. rotatable bonds : 6
Num. H-bond acceptors : 5.0
Num. H-bond donors : 3.0
Molar Refractivity : 68.56
TPSA : 95.86 ?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) : -6.61 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.99
Log Po/w (XLOGP3) : 1.86
Log Po/w (WLOGP) : 1.72
Log Po/w (MLOGP) : 1.16
Log Po/w (SILICOS-IT) : 0.78
Consensus Log Po/w : 1.5

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.51
Solubility : 0.832 mg/ml ; 0.00311 mol/l
Class : Soluble
Log S (Ali) : -3.49
Solubility : 0.0856 mg/ml ; 0.00032 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.2
Solubility : 1.7 mg/ml ; 0.00635 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.55

Safety of [ 69651-48-5 ]

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

Application In Synthesis of [ 69651-48-5 ]

* 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 [ 69651-48-5 ]

[ 69651-48-5 ] Synthesis Path-Downstream   1~14

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  • [ 71448-49-2 ]
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  • [ 18107-18-1 ]
  • [ 225517-15-7 ]
YieldReaction ConditionsOperation in experiment
66% In methanol; hexane; benzene; at 0℃; In a 50 mL round bottomed flask was added a 1:1 mixture of benzene:methanol and N-tert-butoxycarbonyl-(S)-4-hydroxyphenylglycine (2.8 g, 11 mmol). The solution was cooled to 0 C. and a 2 M solution of trimethylsilyldiazomethane (Aldrich Chemical Co.) in hexane was added with vigorous stirring until a slight yellow color persisted. Then the reaction mixture solvents were removed under reduced pressure and the crude product was purified by flash chromatography (80/20 hexane/ethyl acetate) to give N-tert-butyloxycarbonyl-(S)-4-hydroxyphenylglycine, methyl ester (2.05 g, 7.3 mmol) (66% yield). 300 MHz 1H NMR (CDCl3): delta1.43 (s, 9H), 3.71 (s, 3H), 5.22 (br d, 1H), 5.57 (1H, br d), 5.80 (br s, 1H), (6.7 (d, 2H, J=8 Hz), 7.17 (d, 2H, J=8 Hz).
With methanol; In toluene; Preparation 15: (.S)-ferf-Butoxycarbonylamino-(4-hydroxyphenyl)acetic acid methyl ester; Trimethylsilyldiazomethane (5.40 mL, 7.62 mmol) was added dropwise to a solution of (5)-ferf-butoxycarbonylamino-(4-hydroxyphenyl)acetic acid (Preparation 14, 2.00 g, 7.48 mmol) in toluene:MeOH (4:1, 50 mL). The clear solution turned yellow and the MeOH was removed in vacuo. The remainder was diluted with EtOAc (100 mL), washed with H2O (50 mL), saturated NaHCO3 solution (50 mL) and brine (50 mL) before being dried (MgSO4), filtered and concentrated in vacuo, azeotroping several times with Et2O, to afford the title compound: RT = 2.98 min, m/z (ES+) = 282.1 [M + H]+.
  • 3
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  • HCl*H-L-Hpg-Gly-OBn [ No CAS ]
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  • [ 372-48-5 ]
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  • [ 7742-73-6 ]
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  • 9
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  • [ 74-88-4 ]
  • [ 183671-61-6 ]
YieldReaction ConditionsOperation in experiment
100% STEP 2: To a solution of (S)-2-(tert-butoxycarbonylamino)-2-(4- hydroxyphenyl)acetic acid (1.60 g, 5.98 mmol) in dimethylformamide (20 mL) was added potassium carbonate (1.85 g, 13.42 mmol), and the mixture was stirred at room temperature for thirty minutes, followed by the addition of methyl iodide (0.76 mL, 12.20 mmol). The reaction mixture was then stirred at room temperature for 18 hours. The solvent was evaporated and the residue was partitioned between ethyl acetate (250 mL) and water (50 mL). The organic layer was separated and washed with saturated aqueous sodium hydrogencarbonate, water and brine, dried over sodium sulfate, filtered and the solvent was concentrated to give (S)-methyl 2-(tert- butoxycarbonylamino)-2-(4-methoxyphenyl)acetate (1.8 g, quantitative). 1H NMR (400 MHz, CDCl3): 7.16 (d, 2H), 6.72 (d, 2H), 5.68 (d, IH), 5.14 (d, IH), 3.62 (s, 3H), 3.56 (s, 3H), 1.24 (s, 9H). MS (EI) for C15H21NO5: 294 (MH").
99% With potassium carbonate; In N,N-dimethyl-formamide; at 25℃; for 18h; The solution was stirred at 25 C. for 18 hours and then diluted with ethyl acetate and washed with 5% H3PO4 aqueous solution and saturated aqueous sodium bicarbonate solution. The organic layer was dried over sodium sulfate, filtered, and concentrated in vacuo to afford the title compound as a light colored solid. The crude material was taken on directly to the next step. (1.06 g, 99% yield) MS (ESI+) m/z=318 (M+Na)+
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  • C32H31N3O5*HCl [ No CAS ]
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  • [ 928162-19-0 ]
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  • [ 928162-20-3 ]
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