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CAS No. : | 81438-53-1 | MDL No. : | MFCD00139513 |
Formula : | C10H10N2O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | BDKHWMQAUGGNAQ-UHFFFAOYSA-N |
M.W : | 190.20 | Pubchem ID : | 2736254 |
Synonyms : |
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.2 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 52.08 |
TPSA : | 54.6 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.76 cm/s |
Log Po/w (iLOGP) : | 1.71 |
Log Po/w (XLOGP3) : | 2.39 |
Log Po/w (WLOGP) : | 1.65 |
Log Po/w (MLOGP) : | 0.94 |
Log Po/w (SILICOS-IT) : | 1.2 |
Consensus Log Po/w : | 1.58 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -2.93 |
Solubility : | 0.221 mg/ml ; 0.00116 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.18 |
Solubility : | 0.126 mg/ml ; 0.000664 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.24 |
Solubility : | 1.1 mg/ml ; 0.00581 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.83 |
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 |
---|---|---|
With bis-(2-oxo-3-oxazolidinyl)phosphoryl chloride; triethylamine In dichloromethane at 20℃; | General procedure for the synthesis of target compounds (24, 25, 26a-l, 27a-g, 28a,b, 29a,b, 30a-i, 31, 32a,b, 33) General procedure: To a stirred solution of compounds 21a, b (0.5mmol) in anhydrous DCM (20mL) was added BOP-Cl (0.6mmol), Et3N (1.5mmol) and the amino parts (3, 4, 8a-l, 9a-d, 13a,b, 14a,b, 16a-i, 18, 22a,b and 23) at room temperature. The mixture was stirred overnight at the same temperature, and washed by H3PO4 solution (1%), saturated NaHCO3 solution and brine, dried over anhydrous MgSO4, filtered, and concentrated. The residue was purified by Flash column chromatography (DCM/MeOH, 0-10%) to afford the crude target compounds as yellow solids. The solid was further purified by treating with EtOAc and hexane (11mL, 1: 10) to yield the target compounds (24, 25, 26a-l, 27a-g, 28a,b, 29a,b, 30a-i, 31, 32a,b, 33). |
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