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CAS No. : | 1260092-44-1 | MDL No. : | MFCD22574796 |
Formula : | C10H19NO5 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | YGNSGMAPLOVGIU-UHFFFAOYSA-N |
M.W : | 233.26 | Pubchem ID : | 23591750 |
Synonyms : |
Boc-NH-PEG1-CH2CH2COOH
|
Num. heavy atoms : | 16 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.8 |
Num. rotatable bonds : | 9 |
Num. H-bond acceptors : | 5.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 57.55 |
TPSA : | 84.86 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) : | -7.52 cm/s |
Log Po/w (iLOGP) : | 2.14 |
Log Po/w (XLOGP3) : | 0.28 |
Log Po/w (WLOGP) : | 1.0 |
Log Po/w (MLOGP) : | 0.32 |
Log Po/w (SILICOS-IT) : | 0.43 |
Consensus Log Po/w : | 0.84 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -0.87 |
Solubility : | 31.6 mg/ml ; 0.135 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.62 |
Solubility : | 5.55 mg/ml ; 0.0238 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.57 |
Solubility : | 6.25 mg/ml ; 0.0268 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 2.71 |
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 |
---|---|---|
30% | With sodium hydroxide In tetrahydrofuran; water at 20℃; | 3-(2-Amino-ethoxy)-propionic acid was dissolved in a minimal amount of deionized water before the pH was raised to 8.5 by careful addition of 1 M NaOH. After the pH adjustment, Boc2O (1 M in THF, 2 eq.) was added dropwise to the solution which was stirred overnight at room temperature. THF was removed by rotary evaporation and reaction mixture dissolved in 1:1 ethyl acetate/methanol and washed with 10percent citric acid solution. The aqueous layer was extracted three times with ethyl acetate, and two times with DCM. The organic layers were combined, dried over Na2SO4, and concentrated to dryness under vacuum. The resulting crude oil was purified by silica gel chromatography with an ethyl acetate/hexane eluent. Yield=30percent. |
30% | With sodium hydroxide In tetrahydrofuran; water at 20℃; | 3) 3-(2-tert-Butoxycarbonylamino-ethoxy)-propionic acid 3-(2-Amino-ethoxy)-propionic acid was dissolved in a minimal amount of deionized water before the pH was raised to 8.5 by careful addition of 1 M NaOH. After the pH adjustment, Boc2O (1 M in THF, 2 eq.) was added dropwise to the solution which was stirred overnight at room temperature. THF was removed by rotary evaporation and reaction mixture dissolved in 1:1 ethyl acetate/methanol and washed with 10percent citric acid solution. The aqueous layer was extracted three times with ethyl acetate, and two times with DCM. The organic layers were combined, dried over Na2SO4, and concentrated to dryness under vacuum. The resulting crude oil was purified by silica gel chromatography with an ethyl acetate/hexane eluent. Yield=30percent. |