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CAS No. : | 64264-15-9 | MDL No. : | MFCD11046845 |
Formula : | C9H7N3O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | WWOVEPANCBTFIS-UHFFFAOYSA-N |
M.W : | 173.17 | Pubchem ID : | 14685601 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 12 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 47.29 |
TPSA : | 58.9 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 : | Yes |
Log Kp (skin permeation) : | -6.78 cm/s |
Log Po/w (iLOGP) : | 1.55 |
Log Po/w (XLOGP3) : | 0.81 |
Log Po/w (WLOGP) : | 1.24 |
Log Po/w (MLOGP) : | 0.23 |
Log Po/w (SILICOS-IT) : | 1.49 |
Consensus Log Po/w : | 1.06 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.04 |
Solubility : | 1.58 mg/ml ; 0.0091 mol/l |
Class : | Soluble |
Log S (Ali) : | -1.63 |
Solubility : | 4.07 mg/ml ; 0.0235 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -3.22 |
Solubility : | 0.105 mg/ml ; 0.000605 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.95 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319 | 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 |
---|---|---|
60% | Stage #1: With sodium ethanolate In ethanol for 18 h; Heating / reflux Stage #2: With hydrogenchloride In water |
2-Pyridin-2-vl-3H-pyrimidin-4-one; Pyridine-2-carboxamidine hydrochloride (1.0 g, 6.5 mmol), sodium (lE)-3-ethoxy-3-oxoprop-l- en-1-olate (3.5 g, 25 mmol) and sodium ethoxide (0.45 g, 6.5 mmol) were added to ethanol (50 mL, 99.5 percent) and the reaction mixture was refluxed under nitrogen atmosphere for 18 h, filtered hot and concentrated. The residue was dissolved in water (20 mL), neutralised with hydrochloric acid (1 M) and purified with reversed phase preparative HPLC This gave 0.68 g (60 percent) of the title compound. 'H NMR (400 MHz, dmso-d6) 8 12.07 (br s, 1 H), 8.73 (m, 1 H), 8.29 (m, 1 H), 8.06-7. 97 (m, 2 H), 7.63 (m, 1 H), 6.34 (d, J=6. 8 Hz, 1 H). |
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