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CAS No. : | 946513-95-7 | MDL No. : | |
Formula : | C14H13NO4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | ZLUFXIZISRCDHH-UHFFFAOYSA-N |
M.W : | 259.26 | Pubchem ID : | 138978589 |
Synonyms : |
|
Num. heavy atoms : | 19 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.36 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 69.93 |
TPSA : | 63.68 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 : | No |
Log Kp (skin permeation) : | -6.09 cm/s |
Log Po/w (iLOGP) : | 2.34 |
Log Po/w (XLOGP3) : | 2.52 |
Log Po/w (WLOGP) : | 1.55 |
Log Po/w (MLOGP) : | 2.43 |
Log Po/w (SILICOS-IT) : | 1.78 |
Consensus Log Po/w : | 2.12 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.07 |
Solubility : | 0.22 mg/ml ; 0.00085 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.5 |
Solubility : | 0.0813 mg/ml ; 0.000314 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.91 |
Solubility : | 0.317 mg/ml ; 0.00122 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 2.3 |
Signal Word: | Warning | Class: | |
Precautionary Statements: | P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501 | UN#: | |
Hazard Statements: | H302-H315-H319-H335 | Packing Group: | |
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 |
---|---|---|
78% | With 1,4-diaza-bicyclo[2.2.2]octane; tris(2,2′-bipyridine)ruthenium(II) dichloride hexahydrate In N,N-dimethyl acetamide at 20℃; for 2h; Schlenk technique; Sealed tube; Irradiation; regioselective reaction; | |
75% | With N,N,N,N,-tetramethylethylenediamine; triphenylphosphine; sodium iodide In N,N-dimethyl-formamide at 20℃; for 3h; Inert atmosphere; Irradiation; Sealed tube; regioselective reaction; | Typical procedure General procedure: coumarin (1a, 0.2 mmol), cyclohexyl N-hydroxyphthalimide ester (2a, 0.24 mmol), NaI (1.5 equiv.), PPh3 (20 mmol %), TMEDA (2.0 equiv.), DMF (1.0 mL) were placed in 10 mL Schlenk tube under N2 atmosphere, then stirred under 20 W blue light for 3 h and monitored by GC or GC-MS or TLC. After completion of the reaction, the reaction mixture was diluted with EtOAc and washed with H2O. The organic layer was dried with anhydrous Na2SO4, filtered, and concentrated in vacuo. The residue was purified by column chromatography on silica gel and eluted with petroleum ether/ethyl acetate to afford the pure products. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
46% | With (1,2-dimethoxyethane)dichloronickel(II); Ir(p-CF<SUB>3</SUB>-ppy)<SUB>3</SUB>; N-ethyl-N,N-diisopropylamine; 4,4'-di-tert-butyl-2,2'-bipyridine In dimethyl sulfoxide at 23℃; for 16h; Irradiation; Inert atmosphere; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
68% | With triethylamine In dimethyl sulfoxide at 20℃; for 14h; Inert atmosphere; Schlenk technique; Irradiation; |
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