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CAS No. : | 273920-24-4 | MDL No. : | MFCD18907619 |
Formula : | C10H12N2O4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | JGLLZWBBGQKLKV-UHFFFAOYSA-N |
M.W : | 224.21 | Pubchem ID : | 22293963 |
Synonyms : |
|
Num. heavy atoms : | 16 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.3 |
Num. rotatable bonds : | 5 |
Num. H-bond acceptors : | 5.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 58.64 |
TPSA : | 98.14 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) : | -7.33 cm/s |
Log Po/w (iLOGP) : | 1.81 |
Log Po/w (XLOGP3) : | 0.47 |
Log Po/w (WLOGP) : | 0.83 |
Log Po/w (MLOGP) : | 0.38 |
Log Po/w (SILICOS-IT) : | -0.73 |
Consensus Log Po/w : | 0.55 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.47 |
Solubility : | 7.53 mg/ml ; 0.0336 mol/l |
Class : | Very soluble |
Log S (Ali) : | -2.1 |
Solubility : | 1.78 mg/ml ; 0.00795 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -1.96 |
Solubility : | 2.48 mg/ml ; 0.0111 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.15 |
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 |
---|---|---|
100% | at 20℃; | Intermediate 1 (5 g, 23.8 mmol) was added to a solution of acetyl chloride (5 ml) in MeOH (125 ml). The resulting solution was stirred at room temperature overnight. The solvents were then removed in vacuo and the resulting solid was triturated with hot ether, collected by filtration and washed with more ether to leave the title compound as a pale yellow powder (5.35 g, 100percent). δH (D2O) 8.32 (2H, d, J 8.9 Hz, ArH), 8.75 (2H, d, J 8.9 Hz, ArH), 4.90 (1H, dd, J 7.2, 6.9 Hz, CHNH2), 3.70 (3H, s, CO2Me), 3.19 (1H, dd, J 17.1, 7.5 Hz, CHAHB) and 3.09 (1H, dd, J 17.1, 6.6 Hz, CHAHB); m/z (ES+, 60V) 225 (MH+). |
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