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CAS No. : | 99349-68-5 | MDL No. : | MFCD09025755 |
Formula : | C9H10BNO3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | ULVXDHIJOKEBMW-UHFFFAOYSA-N |
M.W : | 190.99 | Pubchem ID : | 10321331 |
Synonyms : |
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 3.0 |
Molar Refractivity : | 54.91 |
TPSA : | 69.56 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) : | -7.05 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 0.59 |
Log Po/w (WLOGP) : | -0.7 |
Log Po/w (MLOGP) : | 0.03 |
Log Po/w (SILICOS-IT) : | -0.85 |
Consensus Log Po/w : | -0.19 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.45 |
Solubility : | 6.79 mg/ml ; 0.0356 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.62 |
Solubility : | 4.54 mg/ml ; 0.0238 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.74 |
Solubility : | 3.5 mg/ml ; 0.0183 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.9 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280 | UN#: | N/A |
Hazard Statements: | H302+H312+H332 | 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 |
---|---|---|
40.1% | With sodium carbonate In tetrahydrofuran; water at 0 - 20℃; for 2 h; | 3 -Amino benzene succinic acid (0.566 g, 3.65 mmol), Na2C03 (0.67 g, 80.3 mmol) was weighed into 20 ml of a 1:1 ratio of tetrahydrofuran and water, and the mixture was cooled to 0 ° C. Under the stirring, acryloyl chloride (960 mg, 8.06 mmol) was slowly added dropwise. After the completion of the dropwise addition, the mixture was naturally warmed to room temperature for 2 hours. After completion of the reaction, the reaction was terminated by adding 10 mL of water, and the reaction solution was treated with ethyl acetate (20 mL*3). ) extraction, washing once again with saturated NaCl (10 mL), and finally the ester layer was dried over anhydrous Na 2 SO 4 .After concentrating the organic layer, it was purified by column chromatography to give pale yellow solid (0.32 g, 40.1percent). |
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