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CAS No. : | 20187-46-6 | MDL No. : | MFCD00552904 |
Formula : | C7H9N3O3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | GGHDCMZITFQXRE-UHFFFAOYSA-N |
M.W : | 183.17 | Pubchem ID : | 219812 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.29 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 5.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 44.55 |
TPSA : | 98.33 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) : | -6.99 cm/s |
Log Po/w (iLOGP) : | 1.42 |
Log Po/w (XLOGP3) : | 0.6 |
Log Po/w (WLOGP) : | -0.05 |
Log Po/w (MLOGP) : | -0.41 |
Log Po/w (SILICOS-IT) : | -0.13 |
Consensus Log Po/w : | 0.28 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.5 |
Solubility : | 5.83 mg/ml ; 0.0318 mol/l |
Class : | Very soluble |
Log S (Ali) : | -2.24 |
Solubility : | 1.06 mg/ml ; 0.00577 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -1.2 |
Solubility : | 11.6 mg/ml ; 0.0631 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.02 |
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 |
---|---|---|
92% | With magnesium oxide; sodium t-butanolate In tetrahydrofuran; diethyl ether at 75℃; for 2.5 h; | Intermediate 2 was synthesized by adding 400 ml of diethyl ether and 500 ml of tetrahydrofuran to a 2500 ml round bottom flask, followed by adding 30 ml of sodium tert-butoxide. After stirring, 183 g (1 mole) of intermediate 1 was added, (0.1 mol) of sodium nanometer magnesia powder, heated to 75 ° C for 2.5 hours, quenched, cooled and collected by filtration to obtain a yellow solid.The resulting solid was dissolved in 500 ml of water and water was added with stirring until the yellow solid was completely dissolved.With dilute hydrochloric acid (from concentrated hydrochloric acid and water volume ratio of 1: 3 prepared) acidification to pH = 6 ~ 7, a precipitate generated, filter white solid collection, and washing with a small amount of acetone.Dried to give intermediate 2 as a white powder solid, 168.4 g, yield 92percent. |
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