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CAS No. : | 304-88-1 | MDL No. : | MFCD00002111 |
Formula : | C13H11NO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | YLYIXDZITBMCIW-UHFFFAOYSA-N |
M.W : | 213.23 | Pubchem ID : | 67536 |
Synonyms : |
|
Num. heavy atoms : | 16 |
Num. arom. heavy atoms : | 12 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 61.48 |
TPSA : | 40.54 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) : | -6.27 cm/s |
Log Po/w (iLOGP) : | 2.7 |
Log Po/w (XLOGP3) : | 1.87 |
Log Po/w (WLOGP) : | 2.72 |
Log Po/w (MLOGP) : | 2.94 |
Log Po/w (SILICOS-IT) : | 1.54 |
Consensus Log Po/w : | 2.35 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.7 |
Solubility : | 0.428 mg/ml ; 0.00201 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.34 |
Solubility : | 0.968 mg/ml ; 0.00454 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.63 |
Solubility : | 0.0499 mg/ml ; 0.000234 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.51 |
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 |
---|---|---|
50 %Chromat. | With potassium <i>tert</i>-butylate In dichloromethane at 20℃; for 0.166667 h; | In studies using different imidazolium and triazolium salts, it was observed that sterically less hindered triazolium salts provided higher yields of the product (Table 1) .Reaction with catalyst concentrations as low as 0.125 mol percent was observed.Table 1. Reaction Conditions for the Preparation of |
95 %Chromat. | With potassium <i>tert</i>-butylate In dichloromethane at 20℃; for 0.166667 h; | In studies using different imidazolium and triazolium salts, it was observed that sterically less hindered triazolium salts provided higher yields of the product (Table 1) .Reaction with catalyst concentrations as low as 0.125 mol percent was observed.Table 1. Reaction Conditions for the Preparation of |
85 %Chromat. | With potassium <i>tert</i>-butylate In tetrahydrofuran at 20℃; for 0.166667 h; | In studies using different imidazolium and triazolium salts, it was observed that sterically less hindered triazolium salts provided higher yields of the product (Table 1) .Reaction with catalyst concentrations as low as 0.125 mol percent was observed.Table 1. Reaction Conditions for the Preparation of |
96 - 99 %Chromat. | With 1,8-diazabicyclo[5.4.0]undec-7-ene In dichloromethane at 20℃; for 0.166667 h; | In studies using different imidazolium and triazolium salts, it was observed that sterically less hindered triazolium salts provided higher yields of the product (Table 1) .Reaction with catalyst concentrations as low as 0.125 mol percent was observed.Table 1. Reaction Conditions for the Preparation of |
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