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CAS No. : | 1429651-50-2 | MDL No. : | MFCD27952937 |
Formula : | C17H18N2O4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | RFAZNTABYJYOAR-UHFFFAOYSA-N |
M.W : | 314.34 | Pubchem ID : | 71532921 |
Synonyms : |
|
Num. heavy atoms : | 23 |
Num. arom. heavy atoms : | 12 |
Fraction Csp3 : | 0.18 |
Num. rotatable bonds : | 8 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 3.0 |
Molar Refractivity : | 85.03 |
TPSA : | 89.87 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) : | 1.57 |
Log Po/w (XLOGP3) : | 0.98 |
Log Po/w (WLOGP) : | 1.37 |
Log Po/w (MLOGP) : | 1.79 |
Log Po/w (SILICOS-IT) : | 1.32 |
Consensus Log Po/w : | 1.41 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.26 |
Solubility : | 1.71 mg/ml ; 0.00544 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.46 |
Solubility : | 1.1 mg/ml ; 0.0035 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.25 |
Solubility : | 0.0178 mg/ml ; 0.0000566 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.09 |
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 |
---|---|---|
68% | With trifluoroacetic acid In dichloromethane | 4- (2- ( (2- ( ( ert-butyldimethylsilyl) oxy) ethyl) (phenyl) amino) -2-oxoethyl) -W-hydroxybenzamide 5 (16 mg, 0.037 mmol) was dissolved in 5percent TFA in CH2C12 (3 mL) and stirred for 5 min. Then the organic layer was concentrated in vacuo. The crude product was purified by preparative chromatography on silica gel (CH2Cl2/MeOH, 10:1) to yield target compound 5. Yield 8 mg, 68percent. Rf = 0.23, l NMR (CD3OD, 400 MHz): δ 7.64 (d, J = 8.4 Hz, 2H) , 7.45 (m, 3H) , 7.29 (d, J= 8.0 Hz, 2H) , 7.14 (d, J= 8.0 Hz, 2H) , 3.86 (t, J= 6.0 Hz, 2H) , 3.68 (t, J = 6.0 Hz, 2H) , 3.55 (s, 2H) ; 13C NMR (CD3OD, 100 MHz): δ 172.0, 166.9, 142.7, 139.7, 130.9, 129.9, 129.4, 128.7, 128.5, 127.1, 58.8, 51.8, 41.0; [M+H]+ = 315.26 (APCI+) . |