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CAS No. : | 57709-61-2 | MDL No. : | MFCD00209670 |
Formula : | C14H8N2O4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | FXSVCROWUPWXBP-UHFFFAOYSA-N |
M.W : | 268.22 | Pubchem ID : | 7567134 |
Synonyms : |
|
Num. heavy atoms : | 20 |
Num. arom. heavy atoms : | 14 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 6.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 70.96 |
TPSA : | 100.38 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.39 cm/s |
Log Po/w (iLOGP) : | 0.83 |
Log Po/w (XLOGP3) : | 2.18 |
Log Po/w (WLOGP) : | 2.18 |
Log Po/w (MLOGP) : | -0.07 |
Log Po/w (SILICOS-IT) : | 1.7 |
Consensus Log Po/w : | 1.36 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -3.26 |
Solubility : | 0.147 mg/ml ; 0.000547 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.92 |
Solubility : | 0.0321 mg/ml ; 0.00012 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.75 |
Solubility : | 0.0474 mg/ml ; 0.000177 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 1.76 |
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 |
---|---|---|
100% | With sulfuric acid In water at 85℃; for 7 h; | A solution of 2 (540 mg, 1.3 mmol, 1.0 equiv) in concentratedaqueous sulfuric acid (95–98percent, 17 mL) was stirred at 85 °C for 7h. Following this, the brown solution was cooled to room temperatureand poured over crushed ice. The ice was allowed tomelt and the resulting white suspension filtered under vacuum,washed with water, and air-dried to afford pure compound 3(360 mg, quant. yield). 1H NMR (300 MHz, DMSO-d6): δ = 8.22(s, 2 H), 8.42 (d, 3J = 8.4 Hz, 2 H), 8.74 (d, 3J = 8.4 Hz, 2 H); mp215–216 °C (dec.). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With nitric acid; | General procedure: The oxidation of 2,9-dimethyl-1,10-phenanthroline with SeO2 in dioxane yielded 1,10-phenanthroline-2,9-dicarboxaldehyde which was further oxidized to 1,10-phenanthroline-2,9-dicarboxylic acid using concentrated HNO3.29 1,10-Phenanthroline-2,9-dicarboxylic acid (0.500 g, 1.86 mmol) was refluxed for two hours in excess SOCl2 (12 ml, 0.168 mol) and a drop of DMF was added in catalytic amount. SOCl2 was then removed at a reduced pressure resulting in diacyl chloride as pale yellow residue to which was added K2CO3 (0.567 g, 4.11 mmol), 2-methoxy aniline (0.506 g,4.11 mmol) and TBAHSO4 in catalytic amount and 25 ml of freshly dry distilled acetonitrile. The contents were refluxed until TLC monitoring indicated completion of the reaction. The contents were filtered and the solvent was vacuum evaporated to yield crude yellow solid. Recrystallization of crude product from mixture of methanol and chloroform resulted in the formation of pure amide. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
100% | With sulfuric acid; In water; at 85℃; for 7h; | A solution of 2 (540 mg, 1.3 mmol, 1.0 equiv) in concentratedaqueous sulfuric acid (95?98percent, 17 mL) was stirred at 85 °C for 7h. Following this, the brown solution was cooled to room temperatureand poured over crushed ice. The ice was allowed tomelt and the resulting white suspension filtered under vacuum,washed with water, and air-dried to afford pure compound 3(360 mg, quant. yield). 1H NMR (300 MHz, DMSO-d6): delta = 8.22(s, 2 H), 8.42 (d, 3J = 8.4 Hz, 2 H), 8.74 (d, 3J = 8.4 Hz, 2 H); mp215?216 °C (dec.). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With thionyl chloride; for 6h;Reflux; | The synthesis route of chemosensor 1 is demonstrated in Scheme 2. To <strong>[57709-61-2]1,10-<strong>[57709-61-2]phenanthroline-2,9-dicarboxylic acid</strong></strong> 0.268 g (1 mmol) was added freshly distilled thionyl chloride (25 mL) and the mixture solution was refluxed for 6 h. Then, the solution was concentrated under reduced pressure. The slight yellow residue was dissolved in 25mLdry CH2Cl2 followed by the addition of a catalytic amount of triethylamine. 4-Nitrophenylhydrazine (0.306 g, 2 mmol) was added slowly to the above-mentioned cold mixture solution, stirred for 3 days at room temperature, poured into water, filtered and washed to give 0.33 g pure yellow solid after recrystallization from DMF/CH3CN (v/v = 7:3). Yield = 60%. | |
With thionyl chloride; In N,N-dimethyl-formamide; for 2h;Reflux; | General procedure: The oxidation of 2,9-dimethyl-1,10-phenanthroline with SeO2 in dioxane yielded 1,10-phenanthroline-2,9-dicarboxaldehyde which was further oxidized to <strong>[57709-61-2]1,10-<strong>[57709-61-2]phenanthroline-2,9-dicarboxylic acid</strong></strong> using concentrated HNO3.29 <strong>[57709-61-2]1,10-Phenanthroline-2,9-dicarboxylic acid</strong> (0.500 g, 1.86 mmol) was refluxed for two hours in excess SOCl2 (12 ml, 0.168 mol) and a drop of DMF was added in catalytic amount. SOCl2 was then removed at a reduced pressure resulting in diacyl chloride as pale yellow residue to which was added K2CO3 (0.567 g, 4.11 mmol), 2-methoxy aniline (0.506 g,4.11 mmol) and TBAHSO4 in catalytic amount and 25 ml of freshly dry distilled acetonitrile. The contents were refluxed until TLC monitoring indicated completion of the reaction. The contents were filtered and the solvent was vacuum evaporated to yield crude yellow solid. Recrystallization of crude product from mixture of methanol and chloroform resulted in the formation of pure amide. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
85% | With dmap; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In N,N-dimethyl-formamide; at 20℃; for 48h;Inert atmosphere; | Under anhydrous conditions, 4-dimethylaminopyridine (DMAP,340 mg, 2.8 mmol, 2.5 equiv), N-(3-dimethylaminopropyl)-N?-ethylcarbodiimide hydrochloride (EDC·HCl, 640 mg, 3.4 mmol,3.0 equiv), and 3-aminoquinoline (450 mg, 3.1 mmol, 2.8 equiv)were added as solids to a suspension of compound 3 (3.0·102mg, 1.1 mmol, 1.0 equiv) in DMF (23 mL). The solution wasplaced under argon and stirred at room temperature (48 h). Theresulting yellow suspension was filtered under vacuum, and theisolated precipitate washed with saturated aqueous sodiumbicarbonate (30 mL), CH2Cl2 (20 mL), and diethyl ether (20 mL)to afford pure compound 4 as a pale yellow solid (490 mg, 85percent).1H NMR (300 MHz, DMSO-d6): delta = 7.68 (t, 3J = 7 Hz, 2 H), 7.75 (t,3J = 7 Hz, 2 H), 8.09?8.13 (m, 4 H), 8.33 (s, 2 H), 8.69 (d, 3J = 8 Hz,2 H), 8.91 (d, 3J = 8 Hz, 2 H), 9.17 (d, 4J = 2 Hz, 2 H), 9.68 (d, 4J = 2Hz, 2 H), 11.88 (s, 2 H); mp >280 °C (lit. >260 °C).7 |
Tags: 57709-61-2 synthesis path| 57709-61-2 SDS| 57709-61-2 COA| 57709-61-2 purity| 57709-61-2 application| 57709-61-2 NMR| 57709-61-2 COA| 57709-61-2 structure
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H316 | Causes mild skin irritation |
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H318 | Causes serious eye damage |
H319 | Causes serious eye irritation |
H320 | Causes eye irritation |
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H332 | Harmful if inhaled |
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H340 | May cause genetic defects |
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H350 | May cause cancer |
H351 | Suspected of causing cancer |
H360 | May damage fertility or the unborn child |
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H361d | Suspected of damaging the unborn child |
H362 | May cause harm to breast-fed children |
H370 | Causes damage to organs |
H371 | May cause damage to organs |
H372 | Causes damage to organs through prolonged or repeated exposure |
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Environmental hazards | |
Code | Phrase |
H400 | Very toxic to aquatic life |
H401 | Toxic to aquatic life |
H402 | Harmful to aquatic life |
H410 | Very toxic to aquatic life with long-lasting effects |
H411 | Toxic to aquatic life with long-lasting effects |
H412 | Harmful to aquatic life with long-lasting effects |
H413 | May cause long-lasting harmful effects to aquatic life |
H420 | Harms public health and the environment by destroying ozone in the upper atmosphere |
Sorry,this product has been discontinued.
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