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CAS No. : | 69583-00-2 | MDL No. : | MFCD00854145 |
Formula : | C7H9N3O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | BUCTVILECOJXIB-UHFFFAOYSA-N |
M.W : | 151.17 | Pubchem ID : | 460558 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.14 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 39.72 |
TPSA : | 68.01 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) : | -7.93 cm/s |
Log Po/w (iLOGP) : | 0.17 |
Log Po/w (XLOGP3) : | -1.0 |
Log Po/w (WLOGP) : | -0.39 |
Log Po/w (MLOGP) : | -0.39 |
Log Po/w (SILICOS-IT) : | 0.02 |
Consensus Log Po/w : | -0.32 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -0.35 |
Solubility : | 67.1 mg/ml ; 0.444 mol/l |
Class : | Very soluble |
Log S (Ali) : | 0.06 |
Solubility : | 173.0 mg/ml ; 1.14 mol/l |
Class : | Highly soluble |
Log S (SILICOS-IT) : | -2.05 |
Solubility : | 1.34 mg/ml ; 0.00885 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.37 |
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 |
---|---|---|
95% | With hydrazine In ethanol at 80℃; for 24 h; | A mixture of hydrazine hydrate (0. 27 ML, 9. 08 mmol), ethyl pyridin-4-ylacetate (0. 93 mL, 6. 05 mmol) and ethanol (10 mL) was heated at 80oC for 10 hours. An additional 0. 6 mL of hydrazine were added and the mixture was heated for 14 hours. The solution was cooled to room temperature and concentrated in vacuo. 2-Pyridin-4-ylacetic hydrazide (0. 86 g, 95percent) was thus obtained as a white SOLID. 1H NMR (DMSO) : # 9. 29 (s, 1 H), 8. 47 (d, J = 5. 6 Hz, 2 H), 7. 27 (d, J = 5. 2 Hz, 2 H), 4. 28 (s, 2 H), 3. 39 (s, 2 H) ; MS m/z 152 (M+1). |
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