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CAS No. : | 60186-15-4 | MDL No. : | MFCD18802741 |
Formula : | C5H2F2N2O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | OLPMWQXRTRVQRS-UHFFFAOYSA-N |
M.W : | 160.08 | Pubchem ID : | 12275767 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 5.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 32.98 |
TPSA : | 58.71 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) : | -6.41 cm/s |
Log Po/w (iLOGP) : | 0.87 |
Log Po/w (XLOGP3) : | 1.22 |
Log Po/w (WLOGP) : | 2.11 |
Log Po/w (MLOGP) : | 0.95 |
Log Po/w (SILICOS-IT) : | 0.15 |
Consensus Log Po/w : | 1.06 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.94 |
Solubility : | 1.84 mg/ml ; 0.0115 mol/l |
Class : | Very soluble |
Log S (Ali) : | -2.05 |
Solubility : | 1.43 mg/ml ; 0.00891 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -1.95 |
Solubility : | 1.78 mg/ml ; 0.0111 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 3.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.21 |
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: |
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* 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 |
---|---|---|
85% | With potassium fluoride; 18-crown-6 ether In 1-methyl-pyrrolidin-2-one at 100℃; for 3 h; Inert atmosphere | 2,4-Difluoro-5-nitropyridine.In a 250 mL round-bottom flask was added 2,4- dichloro-5-nitropyridine (0.73 g,3.8 mmol), potassium fluoride (0.659 g, 11.3 mmol), and 18-crown-6 (0.160 g,0.605 mmol) in N-methylpyrrolidinone (3 mL) to give a tan suspension. Themixture was heated at 100°C under nitrogen for 3 h. The mixture was thenpartitioned between water and ether/hexane. The organic layer was washed withwater, brine, dried and concentrated to give a tan solid (0.515 g, 85percent): 1H NMR(400 MHz, CDC13) δ 9.07 (d, J = 9.7 Hz, 1H), 6.96 (dd, J = 9.5, 2.5 Hz,1H);19F NMR (376 MHz, CDC13) δ -52.20 (d, J = 29.3 Hz), -98.13 (d, J = 28.9 Hz). |
79% | With potassium fluoride; 18-crown-6 ether In 1-methyl-pyrrolidin-2-one at 100℃; for 3 h; Inert atmosphere | Sledeski, A.W.; Kubiak, G.G. ; O'Brien, M.K. : Powers, M.R.; Powner, T.H. ; Truesdale, L.K. J. Org. Chem. 2000, 65, 8114-8118. In a 250 mL round-bottomed flask was 2,4-dichloro-5-nitropyridine (4.27 g, 22.13 mmol), (0082) POTASSIUM FLUORIDE (3.86 g, 66.4 mmol), and 18C6 (0.936 g, 3.54 mmol) in NMP (15 mL) to give a tan suspension. The mixture was heated at 100°C under nitrogen for 3 h. LCMS showed complete conversion to a new peak. The mixture was then partitioned between water and ether (with some hexane: better for getting rid of NMP). The organic layer was washed with water, brine, dried and concentrated to a tan oil. It became solid (2.8 g, 79percent) when cooled in frige. The material was used as is. |
47% | With potassium fluoride; 18-crown-6 ether In 1-methyl-pyrrolidin-2-one at 100℃; for 2 h; Inert atmosphere | A mixture of 2,4-dichloro-5-nitropyridine (450 mg, 2.332 mmol), potassium fluoride (406 mg, 7.00 mmol), and 18-Crown-6 (99 mg, 0.373 mmol) in NMP (2 mL) was heated at 100°C under nitrogen for 2 h. The reaction mixture was transferred to a separatory funnel containing water (5 mL) and ether (50 mL). The layers were separated and the organic layer was washed with water (2 x 5 mL), brine (5 mL), dried over MgS04, filtered, and concentrated. The residue was purified by column chromatography on silica gel (10percent→ 20percent ethyl acetate in hexanes; 40 g column) to afford 2,4-difluoro-5-nitropyridine (177 mg, 1.106 mmol, 47percent yield) as a colorless solid: NMR (400MHz, CDCh) δ 9.07 (d, J=9.5 Hz, 1H), 6.95 (dd, J=9A, 2.4 Hz, 1H); 19 F NMR (376MHz, CDCh) δ -52.17 (d, J=27.7 Hz, IF), -98.12 (dt, J=29.5, 8.7 Hz, IF). |
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