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CAS No. : | 29800-89-3 | MDL No. : | MFCD00972014 |
Formula : | C8H9NO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | ZOKQLMMQYVXILS-UHFFFAOYSA-N |
M.W : | 151.16 | Pubchem ID : | 122482 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.25 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 40.1 |
TPSA : | 39.19 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.99 cm/s |
Log Po/w (iLOGP) : | 1.64 |
Log Po/w (XLOGP3) : | 0.33 |
Log Po/w (WLOGP) : | 0.8 |
Log Po/w (MLOGP) : | 0.39 |
Log Po/w (SILICOS-IT) : | 1.51 |
Consensus Log Po/w : | 0.93 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.19 |
Solubility : | 9.74 mg/ml ; 0.0645 mol/l |
Class : | Very soluble |
Log S (Ali) : | -0.72 |
Solubility : | 29.0 mg/ml ; 0.192 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.49 |
Solubility : | 0.491 mg/ml ; 0.00325 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.24 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | 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 |
---|---|---|
79.55% | for 2 h; Reflux | To a solution of XXXVIII-1 (4 g, 29.2 mmol) in MeOH (40 mL) was dropwise H2SO4 (1 g). Then the mixture was heated to reflux for about 2 hs. Then the MeOH was evaporated in vacuo. Water was added and extracted with EtOAc. The combined organic layers were washed with brine, dried over Na2SO4 and concentrated under vacuo. The crude product was purified by column chromatography (PE:EA=10/1) to afford XXXVIII-2 (3.5 g, yield: 79.55percent). |
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