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CAS No. : | 758-96-3 | MDL No. : | MFCD00009301 |
Formula : | C5H11NO | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | MBHINSULENHCMF-UHFFFAOYSA-N |
M.W : | 101.15 | Pubchem ID : | 12965 |
Synonyms : |
|
Num. heavy atoms : | 7 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.8 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 29.25 |
TPSA : | 20.31 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) : | -7.0 cm/s |
Log Po/w (iLOGP) : | 1.72 |
Log Po/w (XLOGP3) : | -0.11 |
Log Po/w (WLOGP) : | 0.48 |
Log Po/w (MLOGP) : | 0.49 |
Log Po/w (SILICOS-IT) : | -0.09 |
Consensus Log Po/w : | 0.5 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -0.27 |
Solubility : | 54.8 mg/ml ; 0.542 mol/l |
Class : | Very soluble |
Log S (Ali) : | 0.14 |
Solubility : | 138.0 mg/ml ; 1.37 mol/l |
Class : | Highly soluble |
Log S (SILICOS-IT) : | -0.65 |
Solubility : | 22.4 mg/ml ; 0.222 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.0 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302 | 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 |
---|---|---|
93 %Chromat. | at 160℃; for 6 h; | General procedure: Carboxylic acids (0.3 mmol), catalyst (5 mol percent), Xantphos (10 mol percent), K2S2O8 (2 equiv) and N-substituted formamides (2 mL) were mixed in a 20 mL tube. Tighten the cap and the mixture was stirred at 160°C for 12 h or more until the reaction was finished. The mixture was filtered and the solution was evaporated under reduced pressure. The crude product was purified by column chromatography (silica gel, n-hexane-EtOAc,1:1). |
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