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CAS No. : | 492-27-3 | MDL No. : | MFCD00149476 |
Formula : | C10H7NO3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | HCZHHEIFKROPDY-UHFFFAOYSA-N |
M.W : | 189.17 | Pubchem ID : | 3845 |
Synonyms : |
Quinurenic acid;Kynurenic acid;Kynuronic acid;Kynurenate
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 10 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 50.73 |
TPSA : | 70.42 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) : | -6.25 cm/s |
Log Po/w (iLOGP) : | 1.07 |
Log Po/w (XLOGP3) : | 1.69 |
Log Po/w (WLOGP) : | 1.64 |
Log Po/w (MLOGP) : | -0.35 |
Log Po/w (SILICOS-IT) : | 1.31 |
Consensus Log Po/w : | 1.07 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -2.54 |
Solubility : | 0.545 mg/ml ; 0.00288 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.78 |
Solubility : | 0.311 mg/ml ; 0.00165 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.5 |
Solubility : | 0.597 mg/ml ; 0.00316 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.49 |
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 |
---|---|---|
65% | Stage #1: for 24 h; Reflux Stage #2: With sodium hydrogencarbonate In methanol; water |
EXAMPLE III Synthesis of 4-quinoline triazole derivatives; Ccncral Scheme:; Methyl 4-hydroxyquinoline-2-carboxylate, 5': 500 mg of kynurenic acid (2.65 mmol) were suspended in anhydrous methanol and 40 drops of concentrated H2S04 (96percent) were added, the solution became clear. Then the reaction was heated to reflux and allowed to react under reflux for 24 hrs (until no starting material was observed in LC-MS). Then it was cooled to room temperature. The solvent was evaporated to dryness using rotatory evaporator. The produced solid was dissolved in 1 ml of methanol, and 10 ml of DDW were added. Addition of saturated sodium bicarbonate produced a white precipitate. The precipitate was filtrated and washed with diethylether. White solid, 65 percent (0.35 g). 1H NMR (DMSO, I OVA-500): (53.52 (s, 3H), 6.48 (s, 1H), 7.25 (t, 1H, J= 7.0 Hz), 7.58 (t, 1H, J= 7.0 Hz), 7.96 (d, 1H, J= 8.5 Hz), 8.05 (d, 1H, J= 8.5 Hz), 11.32 (s, 1H); LC-MS (ES+): mlz 204.09, calcd 204.06 (M+). |
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