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CAS No. : | 2598-30-3 | MDL No. : | MFCD03425064 |
Formula : | C10H7NO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | LIADJWREMDHKHQ-UHFFFAOYSA-N |
M.W : | 173.17 | Pubchem ID : | 275363 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 10 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 49.15 |
TPSA : | 50.19 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) : | -6.2 cm/s |
Log Po/w (iLOGP) : | 1.39 |
Log Po/w (XLOGP3) : | 1.63 |
Log Po/w (WLOGP) : | 1.75 |
Log Po/w (MLOGP) : | 0.53 |
Log Po/w (SILICOS-IT) : | 2.1 |
Consensus Log Po/w : | 1.48 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.44 |
Solubility : | 0.623 mg/ml ; 0.0036 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.3 |
Solubility : | 0.875 mg/ml ; 0.00505 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.07 |
Solubility : | 0.147 mg/ml ; 0.000851 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.19 |
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 |
---|---|---|
115 mg | Stage #1: With sodium hydroxide In ethanol; water Stage #2: With water In ethanol for 20 h; Reflux Stage #3: With hydrogenchloride In water |
8-Hydroxyquinoline (5 g, 0.3 mol) was dissolved in ethanol (50 mL) to which was added sodium hydroxide (10 g, 0.25 mol) dissolved in water (15 mL). The solution was refluxed during which time chloroform was added dropwise over 30 min. After refluxing for 20 h, ethanol and excess chloroform were evaporated in vacuo. The resulting residue was dissolved in 150 mL of water and the solution was made slightly acidic by adding dilute hydrochloric acid. The resulting yellow colored solid was extract with dichloromethane then purified by column chromatography (silica gel, dichloromethane/methanol) to afford the title product as a white solid (115 mg, 0.67 mmol). 1H-NMR (CDCl3-400 MHz) d = 10.16 (s, 1H), 9.71 (dd, 1H, J = 1.6Hz, 8.4Hz), 8.89 (dd, 1H, J = 1.6Hz, 4.0Hz), 8.02 (d, 1H, J = 8.0Hz), 7.69 (q, 1H, J = 4.0Hz), 7.30 (d, 1H, J = 8.0Hz); 13C-NMR (DMSO-d6-400 MHz) d = 193.1, 160.5, 149.9, 141.1, 138.9, 133.9, 127.7, 125.5, 123.4, 111.7. |
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