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CAS No. : | 5467-57-2 | MDL No. : | MFCD00023940 |
Formula : | C10H6ClNO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | ICNCOMYUODLTAI-UHFFFAOYSA-N |
M.W : | 207.61 | Pubchem ID : | 230582 |
Synonyms : |
|
Num. heavy atoms : | 14 |
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 : | 53.71 |
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) : | -5.24 cm/s |
Log Po/w (iLOGP) : | 1.56 |
Log Po/w (XLOGP3) : | 3.28 |
Log Po/w (WLOGP) : | 2.59 |
Log Po/w (MLOGP) : | 0.79 |
Log Po/w (SILICOS-IT) : | 2.43 |
Consensus Log Po/w : | 2.13 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -3.66 |
Solubility : | 0.0458 mg/ml ; 0.000221 mol/l |
Class : | Soluble |
Log S (Ali) : | -4.01 |
Solubility : | 0.0203 mg/ml ; 0.000098 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -3.7 |
Solubility : | 0.0418 mg/ml ; 0.000201 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.5 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H319 | 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 |
---|---|---|
87% | for 24 h; Heating / reflux | 2-Hydroxyquinoline-4- carboxylic acid (34, 2.57 g, 13.6 MMOL) and POCI3 (25 mL) were refluxed for 24 h. The reaction mixture was poured onto crushed-ice (300 g). The solid that separated was filtered, washed with water, and dried well under high vacuum afforded 2.47 g (87percent) white flasks of desired PRODUCT. 1H NMR (CDCI3, 300 MHz): 8 8.67 (d, 1H, J = 8.4 Hz), 7.91 (d, 1H, J = 8.1 Hz), 7.83 (s, 1H), 7.67 (t, 1H, J = 7.2 Hz), 7.54 (t, 1H, J = 7.2 Hz); LCMS (m/z): 208 (MH+). |
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