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CAS No. : | 7147-77-5 | MDL No. : | MFCD00124191 |
Formula : | C11H7NO4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | RTSOJVJDKNKNFU-UHFFFAOYSA-N |
M.W : | 217.18 | Pubchem ID : | 81567 |
Synonyms : |
|
Num. heavy atoms : | 16 |
Num. arom. heavy atoms : | 11 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 58.35 |
TPSA : | 76.03 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.01 cm/s |
Log Po/w (iLOGP) : | 1.51 |
Log Po/w (XLOGP3) : | 2.27 |
Log Po/w (WLOGP) : | 2.67 |
Log Po/w (MLOGP) : | 0.08 |
Log Po/w (SILICOS-IT) : | 0.88 |
Consensus Log Po/w : | 1.48 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.93 |
Solubility : | 0.257 mg/ml ; 0.00118 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.5 |
Solubility : | 0.0681 mg/ml ; 0.000314 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.46 |
Solubility : | 0.0744 mg/ml ; 0.000343 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 3.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.5 |
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 |
---|---|---|
64% | With hydrogenchloride; copper dichloride In water at -5℃; | General procedure: The compounds 5-arylfuran-2-carbaldehydes (1-9) were synthesized and characterized according to the reported method[3,13]. |
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