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CAS No. : | 67822-75-7 | MDL No. : | MFCD00411831 |
Formula : | C16H11NO4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | KGHOAEZOEVGKMU-UHFFFAOYSA-N |
M.W : | 281.26 | Pubchem ID : | 748193 |
Synonyms : |
|
Num. heavy atoms : | 21 |
Num. arom. heavy atoms : | 12 |
Fraction Csp3 : | 0.06 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 78.17 |
TPSA : | 74.68 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) : | -6.65 cm/s |
Log Po/w (iLOGP) : | 1.72 |
Log Po/w (XLOGP3) : | 1.92 |
Log Po/w (WLOGP) : | 1.65 |
Log Po/w (MLOGP) : | 2.16 |
Log Po/w (SILICOS-IT) : | 2.27 |
Consensus Log Po/w : | 1.94 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.85 |
Log S (ESOL) : | -3.02 |
Solubility : | 0.27 mg/ml ; 0.000959 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.11 |
Solubility : | 0.217 mg/ml ; 0.000773 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.36 |
Solubility : | 0.0124 mg/ml ; 0.0000442 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 1.89 |
Signal Word: | Warning | Class: | |
Precautionary Statements: | P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501 | UN#: | |
Hazard Statements: | H302-H312-H332 | Packing Group: | |
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 |
---|---|---|
With sodium acetate; acetic acid; for 6.0h;Reflux; | General procedure: The appropriate aromatic amines (5.0 mmol), anhydrous sodiumacetate (0.69 g, 5.0 mmol), and an acid anhydride (5.0 mmol) in glacialacetic acid (15 mL) were heated with refluxing for 6-12 h. After coolingthe reaction mixture, the precipitate was filtered, washed with water,dried, and re-crystallized using the appropriate solvents. |
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