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CAS No. : | 37091-66-0 | MDL No. : | MFCD00864967 |
Formula : | C20H23N5O6S | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | JTWOMNBEOCYFNV-NFFDBFGFSA-N |
M.W : | 461.49 | Pubchem ID : | 6479523 |
Synonyms : |
|
Num. heavy atoms : | 32 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.45 |
Num. rotatable bonds : | 8 |
Num. H-bond acceptors : | 6.0 |
Num. H-bond donors : | 4.0 |
Molar Refractivity : | 124.48 |
TPSA : | 173.45 Ų |
GI absorption : | Low |
BBB permeant : | No |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -9.07 cm/s |
Log Po/w (iLOGP) : | 1.32 |
Log Po/w (XLOGP3) : | 0.07 |
Log Po/w (WLOGP) : | -1.37 |
Log Po/w (MLOGP) : | 0.47 |
Log Po/w (SILICOS-IT) : | -0.99 |
Consensus Log Po/w : | -0.1 |
Lipinski : | 1.0 |
Ghose : | None |
Veber : | 1.0 |
Egan : | 1.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.11 |
Log S (ESOL) : | -2.36 |
Solubility : | 2.03 mg/ml ; 0.0044 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.27 |
Solubility : | 0.25 mg/ml ; 0.000542 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.58 |
Solubility : | 1.21 mg/ml ; 0.00263 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 4.68 |
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 |
---|---|---|
99.5% | With triethylamine In tetrahydrofuran; 1,4-dioxane; water; acetone at 5 - 15℃; for 3 h; | Step S1, under room temperature conditions,30 parts of ampicillin trihydrate was added to the reaction vessel in parts by weight,60 parts of acetone, 250 parts of water,Dioxane and tetrahydrofuran, 5 parts,Stir well;The ratio by weight of dioxane to tetrahydrofuran was 4: 1;Step S2,When the temperature of the material in the reaction vessel was reduced to 10 to 15 ° C, 9 parts of triethylamine was added dropwise,Stirring to completely clear the solution in the reaction vessel;In step S3,When the temperature of the material in the reaction vessel is reduced to 5 to 10 ° C,Slowly add1- chlorocarbonyl-2-imidazolidinone10.92 parts,Keep 15 , stirring reaction 3h;In Step S4, hydrochloric acid was added to the reaction vessel,Adjust the pH to 3 ~ 4,Placing at 3 ~ 5 ° C under the conditions of azlocillin acid crystallization, precipitate precipitation;Step S5, filtration, sedimentation,After rinsing with acetone and drying in vacuo,Obtain azlocillin acid. |
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