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CAS No. : | 98541-64-1 | MDL No. : | MFCD01318414 |
Formula : | C8H13NO4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | HRJDEHQWXAPGBG-YFKPBYRVSA-N |
M.W : | 187.19 | Pubchem ID : | 2763194 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.75 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 44.25 |
TPSA : | 64.63 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) : | -6.97 cm/s |
Log Po/w (iLOGP) : | 1.64 |
Log Po/w (XLOGP3) : | 0.66 |
Log Po/w (WLOGP) : | 0.44 |
Log Po/w (MLOGP) : | 0.12 |
Log Po/w (SILICOS-IT) : | 0.32 |
Consensus Log Po/w : | 0.63 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.15 |
Solubility : | 13.2 mg/ml ; 0.0704 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.59 |
Solubility : | 4.78 mg/ml ; 0.0255 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.06 |
Solubility : | 16.2 mg/ml ; 0.0867 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.69 |
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 |
---|---|---|
72% | With dimethyl azodicarboxylate; triphenylphosphine In tetrahydrofuran; acetonitrile at -55℃; for 2 h; Inert atmosphere | Example 2; Standard Procedure for the Synthesis of Boc-Imidazol-1-yl-Ala (AA2); Step 2-1. Boc-Serine-β-lactone (AA2-1).; This procedure is based on that found in the literature (Vederas, J. C.; et al. J. Am. Chem. Soc. 1987, 109, 4649-4659). Into a dry 250 mL 3-neck flask equipped with a mechanical stirrer under a nitrogen atmosphere was added triphenylphosphine (4.5 g, 17.1 mmol, 1.1 eq), followed by 100 mL of an anhydrous THF:CH3CN (1:9) mixture. The mixture was stirred until a solution was obtained, then cooled to -55° C. (bath temperature) and dimethylazodicarboxylate (DMAD, 1.9 mL, 17.1 mmol, 1.1 eq) added dropwise over 10 min. After the addition, the mixture was stirred for 20 min and a solution of Boc-Ser-OH (3.18 g, 15.5 mmol, 1.0 eq.) in 50 mL of anhydrous THF:CH3CN (1:9) was added dropwise over 30 min. The mixture was stirred at -55° C. for 1.5 h, then the bath was removed and the solution allowed to warm slowly to room temperature. Once the mixture reached room temperature, the solvent was evaporated under reduced pressure. The resulting yellow oil was purified by flash chromatography [gradient, hexanes:EtOAc, (80:20) to (60:40)] to give 2.10 g of AA2-1 as a white solid in 72percent yield. Purification of the crude material is best performed on the same day as the reaction to avoid decomposition. DCM can be added to help dissolve the crude residue.TLC (Hex/EtOAc, 60/40): Rf=0.55 (CMA) |
53% | With triphenylphosphine; diethylazodicarboxylate In tetrahydrofuran at -78 - 20℃; for 2.83333 h; Inert atmosphere | Anhydrous tetrahydrofuran (THF) (100 mL) was added dropwise to triphenylphosphine (Ph3P) (6.3 g, 24.00 mmol), stirred at -78 ° C under argon for more than 10 min. A solution of diethyl azodicarboxylate (DEAD) was added dropwise and the resulting solution was stirred for 10 min. The above tetrahydrofuran mixed solution was added dropwise to a solution of N- (tert-butoxycarbonyl 1) -L-serine (5 g, 24.36 mmol) and stirred for more than 20 min. The resulting solution was stirred at -78 ° C for 20 min and then further stirred at room temperature for 2.5 h. The solvent was removed from tetrahydrofuran and the crude product was purified by chromatography on a column (3: 1 by volume ethane / ethyl acetate). And finally purified by recrystallization from ethyl acetate / n-hexane to give white solid compound 2 (2.4 g, yield 53percent). |
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