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CAS No. : | 526-18-1 | MDL No. : | MFCD00020026 |
Formula : | C13H11NO3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | LGCMKPRGGJRYGM-UHFFFAOYSA-N |
M.W : | 229.23 | Pubchem ID : | 4602 |
Synonyms : |
4'-Hydroxysalicylanilide;Oxaphenamide;Saryuurin;PHPS;Salmidochol;NSC 93960;Oksafenamid;Auxobil;Osalmid
|
Chemical Name : | 2-Hydroxy-N-(4-hydroxyphenyl)benzamide |
Num. heavy atoms : | 17 |
Num. arom. heavy atoms : | 12 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 3.0 |
Molar Refractivity : | 64.7 |
TPSA : | 69.56 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.24 cm/s |
Log Po/w (iLOGP) : | 1.53 |
Log Po/w (XLOGP3) : | 3.46 |
Log Po/w (WLOGP) : | 2.16 |
Log Po/w (MLOGP) : | 1.82 |
Log Po/w (SILICOS-IT) : | 1.62 |
Consensus Log Po/w : | 2.12 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.77 |
Solubility : | 0.0393 mg/ml ; 0.000172 mol/l |
Class : | Soluble |
Log S (Ali) : | -4.6 |
Solubility : | 0.00573 mg/ml ; 0.000025 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -3.77 |
Solubility : | 0.0388 mg/ml ; 0.000169 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.28 |
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 |
---|---|---|
84% | With thionyl chloride In ethyl acetate at 170℃; for 6 h; | General procedure: To the reaction vessel were added 0.07 mol of p-aminophenol, 0.076 mol of 2-hydroxy-benzamide and 80 ml of ethyl acetate, and the stirring rate was controlled at150rpm, slowly adding stannous chloride 0.031mol, the solution becomes darker color, add finished slowly heated to 170 , the reaction 6h, 2.1kPa vacuum distillationDistill part of ethyl acetate, lower the temperature of the solution to 38 , pour the reactant into 500ml mass fraction of 23percent sodium bisulfite solution,Adding water 33percent oxalic acid solution, adjusting the pH value to 4, precipitating the solid, separating the substance from the solution,Was recrystallized from 87percent ethylenediamine solution to obtain 13.47 g of white solid N-p-hydroxyphenyl salicylamide in 84percent yield. |