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CAS No. : | 287930-73-8 | MDL No. : | MFCD07776435 |
Formula : | C11H13NO3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | CAGSEMPCDRYWFN-UHFFFAOYSA-N |
M.W : | 207.23 | Pubchem ID : | 9942497 |
Synonyms : |
|
Num. heavy atoms : | 15 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.36 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 57.78 |
TPSA : | 49.77 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) : | -7.34 cm/s |
Log Po/w (iLOGP) : | 1.79 |
Log Po/w (XLOGP3) : | 0.32 |
Log Po/w (WLOGP) : | -0.17 |
Log Po/w (MLOGP) : | 0.45 |
Log Po/w (SILICOS-IT) : | 1.05 |
Consensus Log Po/w : | 0.69 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.49 |
Solubility : | 6.7 mg/ml ; 0.0323 mol/l |
Class : | Very soluble |
Log S (Ali) : | -0.93 |
Solubility : | 24.4 mg/ml ; 0.118 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.08 |
Solubility : | 1.74 mg/ml ; 0.00838 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.17 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319 | 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 |
---|---|---|
91% | Reflux | To a 250ml reaction flask was added 50percent glyoxylic acid (67ml, 0.61mol) and tetrahydrofuran (130ml), heated to reflux, was added dropwise N- benzyl ethanolamine (41.5g, 0.27mol) in tetrahydrofuran (20ml) solution, to the reaction complete, the tetrahydrofuran was evaporated, water (170ml), cooled with stirring, to precipitate a solid, ice-water bath was stirred for 30 minutes, filtered and washed with ice water, drying in a yellowish solid, i.e. compounds of formula VII (51.8g, 91percent), mp132 ~ 136 . |
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