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CAS No. : | 343319-03-9 | MDL No. : | MFCD00239221 |
Formula : | C13H19NO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | WGJVYWVEWCTCHX-UHFFFAOYSA-N |
M.W : | 221.30 | Pubchem ID : | 2777442 |
Synonyms : |
|
Num. heavy atoms : | 16 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.46 |
Num. rotatable bonds : | 6 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 64.37 |
TPSA : | 38.33 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) : | -5.82 cm/s |
Log Po/w (iLOGP) : | 2.31 |
Log Po/w (XLOGP3) : | 2.58 |
Log Po/w (WLOGP) : | 1.97 |
Log Po/w (MLOGP) : | 2.25 |
Log Po/w (SILICOS-IT) : | 2.42 |
Consensus Log Po/w : | 2.3 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.72 |
Solubility : | 0.423 mg/ml ; 0.00191 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.03 |
Solubility : | 0.205 mg/ml ; 0.000926 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.17 |
Solubility : | 0.0151 mg/ml ; 0.0000684 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.79 |
Signal Word: | Warning | Class: | |
Precautionary Statements: | P261-P280-P301+P312-P302+P352-P305+P351+P338 | UN#: | |
Hazard Statements: | H302-H315-H319-H335 | Packing Group: | |
GHS Pictogram: |
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* 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 |
---|---|---|
With N,N,N',N'-tetramethyl-1,8-diaminonaphthalene In dichloromethane at 20℃; for 24h; | To a solution of tert-butylamino-acetic acid benzyl ester in dichloromethane is added two equivalents of [1,8-bis(dimethylamino)naphthalene, N,N, N',N'-tetramethyl-1,8-naphthalenediamine]. The reaction mixture is than cooled in an ice bath and one equivalent of chloromethyl chloroformate is added. The reaction is then warm to room temperature and continue to stir for 24 hr. It is then washed with water and then brine. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
85% | With triethylamine In ethyl acetate at 0 - 20℃; Inert atmosphere; | |
With triethylamine In tetrahydrofuran at 0 - 20℃; Inert atmosphere; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: triethylamine / ethyl acetate / 0 - 20 °C / Inert atmosphere 2: triethylamine / tetrahydrofuran / 0 - 20 °C / Inert atmosphere 3: triethylamine / ethyl acetate / 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: triethylamine / ethyl acetate / 0 - 20 °C / Inert atmosphere 2: triethylamine / tetrahydrofuran / 0 - 20 °C / Inert atmosphere | ||
Multi-step reaction with 2 steps 1: triethylamine / ethyl acetate / 2 h / 0 - 20 °C / Inert atmosphere 2: triethylamine / ethyl acetate / 0 - 20 °C / Inert atmosphere |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: triethylamine / ethyl acetate / 0 - 20 °C / Inert atmosphere 2: triethylamine / tetrahydrofuran / 0 - 20 °C / Inert atmosphere 3: triethylamine / ethyl acetate / 0 - 20 °C / Inert atmosphere | ||
Multi-step reaction with 3 steps 1: triethylamine / ethyl acetate / 2 h / 0 - 20 °C / Inert atmosphere 2: triethylamine / ethyl acetate / 0 - 20 °C / Inert atmosphere 3: triethylamine / ethyl acetate / 2 h / 0 - 20 °C / Inert atmosphere |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 5 steps 1: triethylamine / ethyl acetate / 0 - 20 °C / Inert atmosphere 2: triethylamine / tetrahydrofuran / 0 - 20 °C / Inert atmosphere 3: triethylamine / ethyl acetate / 0 - 20 °C / Inert atmosphere 4: triethylamine / tetrahydrofuran / 0 - 20 °C / Inert atmosphere 5: triethylamine / ethyl acetate / 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 4 steps 1: triethylamine / ethyl acetate / 0 - 20 °C / Inert atmosphere 2: triethylamine / tetrahydrofuran / 0 - 20 °C / Inert atmosphere 3: triethylamine / ethyl acetate / 0 - 20 °C / Inert atmosphere 4: triethylamine / tetrahydrofuran / 0 - 20 °C / Inert atmosphere |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 5 steps 1: triethylamine / ethyl acetate / 0 - 20 °C / Inert atmosphere 2: triethylamine / tetrahydrofuran / 0 - 20 °C / Inert atmosphere 3: triethylamine / ethyl acetate / 0 - 20 °C / Inert atmosphere 4: triethylamine / tetrahydrofuran / 0 - 20 °C / Inert atmosphere 5: triethylamine / ethyl acetate / 0 - 20 °C / Inert atmosphere |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 6 steps 1: triethylamine / ethyl acetate / 0 - 20 °C / Inert atmosphere 2: triethylamine / tetrahydrofuran / 0 - 20 °C / Inert atmosphere 3: triethylamine / ethyl acetate / 0 - 20 °C / Inert atmosphere 4: triethylamine / tetrahydrofuran / 0 - 20 °C / Inert atmosphere 5: triethylamine / ethyl acetate / 0 - 20 °C / Inert atmosphere 6: triethylamine / tetrahydrofuran / 0 - 20 °C / Inert atmosphere |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 7 steps 1: triethylamine / ethyl acetate / 0 - 20 °C / Inert atmosphere 2: triethylamine / tetrahydrofuran / 0 - 20 °C / Inert atmosphere 3: triethylamine / ethyl acetate / 0 - 20 °C / Inert atmosphere 4: triethylamine / tetrahydrofuran / 0 - 20 °C / Inert atmosphere 5: triethylamine / ethyl acetate / 0 - 20 °C / Inert atmosphere 6: triethylamine / tetrahydrofuran / 0 - 20 °C / Inert atmosphere 7: triethylamine / ethyl acetate / 0 - 20 °C / Inert atmosphere |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 8 steps 1: triethylamine / ethyl acetate / 0 - 20 °C / Inert atmosphere 2: triethylamine / tetrahydrofuran / 0 - 20 °C / Inert atmosphere 3: triethylamine / ethyl acetate / 0 - 20 °C / Inert atmosphere 4: triethylamine / tetrahydrofuran / 0 - 20 °C / Inert atmosphere 5: triethylamine / ethyl acetate / 0 - 20 °C / Inert atmosphere 6: triethylamine / tetrahydrofuran / 0 - 20 °C / Inert atmosphere 7: triethylamine / ethyl acetate / 0 - 20 °C / Inert atmosphere 8: triethylamine / tetrahydrofuran / 0 - 20 °C / Inert atmosphere |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 7 steps 1: triethylamine / ethyl acetate / 0 - 20 °C / Inert atmosphere 2: triethylamine / tetrahydrofuran / 0 - 20 °C / Inert atmosphere 3: triethylamine / ethyl acetate / 0 - 20 °C / Inert atmosphere 4: triethylamine / tetrahydrofuran / 0 - 20 °C / Inert atmosphere 5: triethylamine / ethyl acetate / 0 - 20 °C / Inert atmosphere 6: triethylamine / tetrahydrofuran / 0 - 20 °C / Inert atmosphere 7: triethylamine / ethyl acetate / 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 9 steps 1: triethylamine / ethyl acetate / 0 - 20 °C / Inert atmosphere 2: triethylamine / tetrahydrofuran / 0 - 20 °C / Inert atmosphere 3: triethylamine / ethyl acetate / 0 - 20 °C / Inert atmosphere 4: triethylamine / tetrahydrofuran / 0 - 20 °C / Inert atmosphere 5: triethylamine / ethyl acetate / 0 - 20 °C / Inert atmosphere 6: triethylamine / tetrahydrofuran / 0 - 20 °C / Inert atmosphere 7: triethylamine / ethyl acetate / 0 - 20 °C / Inert atmosphere 8: triethylamine / tetrahydrofuran / 0 - 20 °C / Inert atmosphere 9: triethylamine / ethyl acetate / 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With triethylamine In ethyl acetate at 0 - 20℃; Inert atmosphere; | ||
With triethylamine In ethyl acetate at 0 - 20℃; for 2h; Inert atmosphere; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 4 steps 1: triethylamine / ethyl acetate / 2 h / 0 - 20 °C / Inert atmosphere 2: triethylamine / ethyl acetate / 0 - 20 °C / Inert atmosphere 3: triethylamine / ethyl acetate / 2 h / 0 - 20 °C / Inert atmosphere 4: triethylamine / ethyl acetate / 0 - 20 °C / Inert atmosphere |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 4 steps 1.1: triethylamine / ethyl acetate / 2 h / 0 - 20 °C / Inert atmosphere 2.1: triethylamine / ethyl acetate / 0 - 20 °C / Inert atmosphere 3.1: triethylamine / ethyl acetate / 2 h / 0 - 20 °C / Inert atmosphere 4.1: N-ethyl-N,N-diisopropylamine / ethyl acetate / 0.5 h / 0 - 20 °C / Inert atmosphere 4.2: 0 - 20 °C |
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