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CAS No. : | 29335-36-2 | MDL No. : | MFCD03426272 |
Formula : | C3H8N2O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | - |
M.W : | 88.11 | Pubchem ID : | - |
Synonyms : |
|
Num. heavy atoms : | 6 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.67 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 3.0 |
Molar Refractivity : | 23.66 |
TPSA : | 56.11 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) : | -7.11 cm/s |
Log Po/w (iLOGP) : | -2.29 |
Log Po/w (XLOGP3) : | -0.39 |
Log Po/w (WLOGP) : | 0.35 |
Log Po/w (MLOGP) : | -0.04 |
Log Po/w (SILICOS-IT) : | -0.67 |
Consensus Log Po/w : | -0.61 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -0.01 |
Solubility : | 86.4 mg/ml ; 0.98 mol/l |
Class : | Very soluble |
Log S (Ali) : | -0.32 |
Solubility : | 41.7 mg/ml ; 0.473 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -0.14 |
Solubility : | 63.8 mg/ml ; 0.724 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 3.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.88 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P305+P351+P338 | UN#: | N/A |
Hazard Statements: | 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 |
---|---|---|
81% | With hydroxylamine hydrochloride; potassium carbonate In ethanol; water at 20℃; for 20 h; Reflux | Hydroxylamine hydrochloride (18.9 g, 272.7 mmol) and anhydrous potassium carbonate (37.6 g, 272.7 mmol) were suspended in EtOH /H2O (200 mL / 50 mL) and the mixture was stirred at room temperature for 1 hour before the addition of propionitrile (10.0 g, 181.8 mmol). The resulting mixture was heated to reflux and stirred for 20 hours and the reaction was monitored by thin-layer chromatography (DCM / MeOH, v / v, 50/1). anti-At the end of this time, the inorganic salt was removed by filtration and the filtrate was concentrated under reduced pressure to give the title compound as a pale yellow solid (13.5 g,81percent). |
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