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CAS No. : | 42839-08-7 | MDL No. : | MFCD12197317 |
Formula : | C7H8N2O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | PYFMAAFCQDFHJX-UHFFFAOYSA-N |
M.W : | 152.15 | Pubchem ID : | 13360715 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.29 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 38.12 |
TPSA : | 52.08 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -7.45 cm/s |
Log Po/w (iLOGP) : | 1.7 |
Log Po/w (XLOGP3) : | -0.31 |
Log Po/w (WLOGP) : | 0.65 |
Log Po/w (MLOGP) : | -0.12 |
Log Po/w (SILICOS-IT) : | 1.02 |
Consensus Log Po/w : | 0.59 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -0.79 |
Solubility : | 24.5 mg/ml ; 0.161 mol/l |
Class : | Very soluble |
Log S (Ali) : | -0.32 |
Solubility : | 72.3 mg/ml ; 0.475 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.12 |
Solubility : | 1.16 mg/ml ; 0.00766 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.62 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | 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 |
---|---|---|
83% | With sodium t-butanolate In ethanol for 1 h; Inert atmosphere | The 2 - (2 - methoxy phenoxy) malonamide (II) (35.0 g, 156.1 mmol) dissolved in ethanol (600 ml) in, are tertiary butanol sodium (30.0 g, 312.2 mmol) and 2 - pyrimidine formic acid ethyl ester (III) (23.8 g, 156.1 mmol), stirred under the protection of nitrogen reflux 1 h, TLC detection reaction is completed. Recovering the ethanol, the residue with water (200 ml) mixed beating, filtering, a little water to wash the filter cake, drying, to obtain compound 5 - (2 - methoxyphenoxy) - 1H - [2, 2'] - bipyridyl - 4, 6 - dione (IV) 40.5 g, yield is 83percent. |
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