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CAS No. : | 13214-64-7 | MDL No. : | MFCD00181815 |
Formula : | C10H11NO4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | SIEIOUWSTGWJGE-UHFFFAOYSA-N |
M.W : | 209.20 | Pubchem ID : | 128847 |
Synonyms : |
|
Num. heavy atoms : | 15 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.2 |
Num. rotatable bonds : | 5 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 52.51 |
TPSA : | 75.63 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) : | -7.75 cm/s |
Log Po/w (iLOGP) : | 1.5 |
Log Po/w (XLOGP3) : | -0.24 |
Log Po/w (WLOGP) : | 0.51 |
Log Po/w (MLOGP) : | 0.58 |
Log Po/w (SILICOS-IT) : | 0.71 |
Consensus Log Po/w : | 0.61 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -0.95 |
Solubility : | 23.4 mg/ml ; 0.112 mol/l |
Class : | Very soluble |
Log S (Ali) : | -0.89 |
Solubility : | 26.9 mg/ml ; 0.129 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.31 |
Solubility : | 1.02 mg/ml ; 0.00489 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.26 |
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 |
---|---|---|
1.22 g | With water; sodium hydroxide In methanol for 3 h; Reflux | When R1 is methoxyphenyl, the synthesis of compound g is carried out.In this case, compound g is compound 5.2.00 g of 4-methoxybenzoic acid a was added to a 200 ml round bottom flask,Add 60 mL of DCM, followed by13.80 mmol EDCI, 13.80 mmol HOBt, 15.77 mmol b, 45.99 mmol Et3N,Stirred overnight at room temperature; then washed with water, saturated ammonium chloride solution, saturated brine,Dried over anhydrous sodium sulfate, column chromatography, eluent: petroleum ether:Ethyl acetate = 5: 1 to 2: 1, c. 1.80 g, yield: 62.7percentAnd then will be generated directly c all feeding,Was added to 45 mL of MeOH and 45 mL of an aqueous solution of 15.19 mmol of sodium hydroxide was added,Heated to reflux 3h, cooled to room temperature, steamed to remove the solvent, add a small amount of water, transferred to the beaker,With concentrated hydrochloric acid solution to adjust the pH = 1-2, and then EA extraction, saturated salt water, anhydrous sodium sulfate drying, suction filtrate filtrate, steaming to remove the solvent, that white solid d 1.22g, yield: 76.5percent. |
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