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CAS No. : | 32991-17-6 | MDL No. : | MFCD00076954 |
Formula : | C13H24N2O5 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | NRXDUMDULDHIEA-VIFPVBQESA-N |
M.W : | 288.34 | Pubchem ID : | 7018768 |
Synonyms : |
|
Num. heavy atoms : | 20 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.77 |
Num. rotatable bonds : | 10 |
Num. H-bond acceptors : | 5.0 |
Num. H-bond donors : | 3.0 |
Molar Refractivity : | 73.89 |
TPSA : | 104.73 Ų |
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) : | -7.02 cm/s |
Log Po/w (iLOGP) : | 1.94 |
Log Po/w (XLOGP3) : | 1.46 |
Log Po/w (WLOGP) : | 1.13 |
Log Po/w (MLOGP) : | 0.67 |
Log Po/w (SILICOS-IT) : | 0.63 |
Consensus Log Po/w : | 1.17 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -1.89 |
Solubility : | 3.74 mg/ml ; 0.013 mol/l |
Class : | Very soluble |
Log S (Ali) : | -3.27 |
Solubility : | 0.156 mg/ml ; 0.000543 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -1.88 |
Solubility : | 3.79 mg/ml ; 0.0132 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 3.07 |
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: |
* 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 |
---|---|---|
93.1% | at 20℃; for 3 h; | General procedure: Compound 9a (2.6 g, 10 mmol) in 50 ml methanol was treatedwith 1 M NaOH (30 ml), and stirred for 3 h at room temperature.The solvent was evaporated in vacuum and the residue wasadjusted to PH 2–3 with 1 M HCl. The mixture was extracted 3times by EtOAc. The organic phase was dried over Na2SO4. Evaporationof EtOAc provided compound 10a. White solid: yield 92.4percent, |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
75.7% | With sodium hydrogencarbonate In 1,4-dioxane; water | REFERENCE EXAMPLE 155 Preparation of Boc-Leu-Gly--OH 2.63 g of H-Gly--OH and 3.50 g of sodium hydrogencarbonate were suspended in 50 ml of water. Thereto was added 50 ml of a dioxane solution containing 10.0 g of Boc-Leu-OSu, and the mixture was stirred for 30 minutes with ice-cooling and then for 15 hours at room temperature. The reaction mixture was concentrated under reduced pressure. The residue was extracted with 70 ml of ethyl acetate. The ethyl acetate layer was washed with 1N hydrochloric acid and a saturated aqueous sodium chloride solution, dried with anhydrous magnesium sulfate and concentrated under reduced pressure. The residue was recrystallized from ethyl acetate-n-hexane to obtain 6.65 g (yield: 75.7percent) of the above objective compound having a melting point of 115°-123° C. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
75.7% | With sodium bicarbonate In 1,4-dioxane; water | REFERENCE EXAMPLE 110 Preparation of Boc-Leu-Gly-OH 2.63 Grams of H-Gly-OH and 3.50 g of sodium hydrogen carbonate were suspended in 50 ml of water, to this supension was added, under ice-cooling condition, 50 ml of dioxane solution containing 10.0 g of Boc-Leu-OSu, and stirred for 30 minutes, then this mixture was further stirred at room temperature for 15 hours. The reaction mixture was concentrated under reduced pressure, and the residue thus obtained was extracted with ethyl acetate (70 ml). The ethyl acetate layer was washed with 1N-hydrochloric acid, and with a saturated sodium chloride aqueous solution, then was dried over anhydrous magnesium sulfate, and concentrated under reduced pressure. The residue thus obtained was recrystalled from ethyl acetate-n-hexane to obtain 6.65 g (yield: 75.7percent) of the above-mentioned objective product. Melting point: 115°-123° C. |