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CAS No. : | 145149-48-0 | MDL No. : | MFCD01457313 |
Formula : | C14H21NO3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | LDKDMDVMMCXTMO-UHFFFAOYSA-N |
M.W : | 251.32 | Pubchem ID : | 545866 |
Synonyms : |
|
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 Ų |
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 |
Log Po/w (iLOGP) : | 2.73 |
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 : | 2.25 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
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 |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 2.65 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H315-H319-H335 | Packing Group: | N/A |
GHS Pictogram: |
* 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.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
75% | With sodium hydroxide In tetrahydrofuran at 20℃; for 24 h; Cooling with ice | General procedure: To a magneticallystirred solution of valinol (4d, 2.0 g, 19.4 mmol) and 1 N NaOH (19.4 mL) inTHF (25 mL) in an ice bath, a solution of Boc2O (5.08 g, 23.3 mmol)in 15 mL of THF was added dropwise. The mixture reaction was stirred at roomtemperature for 24 h. Then, the solvent was evaporated under reduced pressureand the residue collected with EtOAc and washed with water and brine, dried (Na2SO4),and evaporated under vacuum to give 3.7 g of a white solid which wasrecrystalized from EtOAc/hexane to afford 2.85 g (73 percent) of white crystals. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
19.3 %Chromat. | With potassium <i>tert</i>-butylate; hydrogen In methanol at 100℃; for 16 h; Inert atmosphere; Autoclave | Example 21 Hydrogenation of N-Boc-phenylalanine methyl ester [Ru2(μ-Cl)3(triphos)2]Cl (3.0 mg), potassium tert-butoxide (5.5 mg), and 2.0 ml of methanol were added into a 20-ml Schlenk tube under an argon atmosphere, and the mixture was stirred for 30 minutes at room temperature. This solution, and N-Boc-phenylalanine methyl ester (0.34 g) suspended in 1.0 ml of methanol were added into a 100-ml autoclave having a stirrer placed inside, under an argon atmosphere. The autoclave was purged with hydrogen, and then hydrogen was further included in the autoclave up to 4.0 MPa. The contents of the autoclave were heated and stirred at 100°C for 16 hours. After cooling, the reaction liquid was analyzed by high performance liquid chromatography, and it was found that N-Boc-phenylalaninol was produced at a yield of 19.3percent. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
100% | at 0℃; for 18 h; Inert atmosphere | In a 100 mL round bottom flask with nitrogen atmosphere 2.01 g (13.2 mmol) of phenylalaninol are dissolved in 40 mL dry dichloromethane and cooled in an ice bath to 0 °C. 3.31 g (15.2 mmol) of di-tert-butylcarbonate are added to this solution and stirred overnight in the melting ice bath for 18 hours. Then the mixture is washed with 50 mL of 10percent citric acid in water and 40 mL of brine. Evaporation of the solvent in a rotavap yields 3.35 g of the title compound as an off-white solid (100percent). MS (ESI): 274.0 (M+Na+, 100), 196.0 (90), 152.0 (60), 116.8 (34). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
75% | With sodium hydroxide In tetrahydrofuran; dichloromethane | EXAMPLE 2 Synthesis of N-tert-butyloxycarbonylphenylalaninol 4.55 g (120 mmol) of lithium aluminum hydride (Li(AlH4) was suspended in 210 ml of tetrahydrofuran to which 9.91 g (60 mmol) of (S)-(+)-phenylalanine was then carefully added. After adding (S)-(+)-phenylalanine, the mixture was heated to reflux at 90° C. for 6 hours, cooled to room temperature, added with 7.3 ml of 10percent aqueous sodium hydroxide solution and 9.1 ml of H2 O in sequence, and then stirred for 5 minutes. At the end of the stirring, a solution of 14.40 g (66 mmol) of di-tert-butyl bicarbonate and 200 mg (1.64 mmol) of dimethyl aminopyridine in 80 ml of methylene chloride was added. The mixture was heated to reflux at 70° C. for 6 hours, cooled to room temperature, filtered through a sodium sulfate (Na2 SO4) pad, and then washed with methylene chloride four times. Following the washing, an organic layer was concentrated under reduced pressure, and then recrystallized from methylene chloride-cyclohexane, thereby obtaining 11.31 g (75percent yield) of N-tert-butyloxy-carbonylphenylalaninol. 1 H NMR (CDCl3) δ 1.39(s, 9H), 2.85(d, J=7.2 Hz, 2H), 3.56(dd, J=10.8 Hz, J=5.4 Hz, 1H), 3.67 (dd, J=10.8 Hz, J=3.6 Hz, 1H), 3.88(m, 1H), 4.86(br s, 1H), 7.22-7.34(m, 5H); 13 C NMR (CDCL3) δ 28.3, 37.5, 53.7, 64.2, 79.7, 126.5, 128.5, 129.3, 137.8, 156.1 |
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