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CAS No. : | 173900-47-5 | MDL No. : | MFCD18432784 |
Formula : | C9H9NO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | GDTYZCNHSKOBBE-UHFFFAOYSA-N |
M.W : | 163.17 | Pubchem ID : | 19038318 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.22 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 44.64 |
TPSA : | 53.25 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 : | Yes |
Log Kp (skin permeation) : | -6.15 cm/s |
Log Po/w (iLOGP) : | 1.92 |
Log Po/w (XLOGP3) : | 1.62 |
Log Po/w (WLOGP) : | 1.58 |
Log Po/w (MLOGP) : | 0.83 |
Log Po/w (SILICOS-IT) : | 1.78 |
Consensus Log Po/w : | 1.55 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.18 |
Solubility : | 1.09 mg/ml ; 0.00666 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.35 |
Solubility : | 0.728 mg/ml ; 0.00446 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.41 |
Solubility : | 0.629 mg/ml ; 0.00385 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.53 |
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 |
---|---|---|
71.6% | at 150℃; | step 1-A mixture of 146a (100 mmol) and CuCN (200 mmol) in DMSO (50 mL) was stirred at 150° C. overnight. The mixture was poured into a mixture of water (200 mL) and EtOAc (200 mL). The precipitate was filtered and the filtrate was separated. The aqueous layer was extracted with EtOAc. The combined organic extracts were dried (Na2SO4), filtered and concentrated in vacuo. The residue was purified by SiO2 chromatography to afford product 146b (yield: 71.6percent). |
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